id	sid	tid	token	lemma	pos
eurjchem-2225	1	1	synthesis	synthesis	NOUN
eurjchem-2225	1	2	,	,	PUNCT
eurjchem-2225	1	3	x	x	ADJ
eurjchem-2225	1	4	-	-	NOUN
eurjchem-2225	1	5	ray	ray	NOUN
eurjchem-2225	1	6	crystal	crystal	NOUN
eurjchem-2225	1	7	structure	structure	NOUN
eurjchem-2225	1	8	,	,	PUNCT
eurjchem-2225	1	9	dft	dft	PROPN
eurjchem-2225	1	10	,	,	PUNCT
eurjchem-2225	1	11	hirshfeld	hirshfeld	NOUN
eurjchem-2225	1	12	surfaces	surface	NOUN
eurjchem-2225	1	13	,	,	PUNCT
eurjchem-2225	1	14	energy	energy	NOUN
eurjchem-2225	1	15	frameworks	framework	NOUN
eurjchem-2225	1	16	,	,	PUNCT
eurjchem-2225	1	17	and	and	CCONJ
eurjchem-2225	1	18	molecular	molecular	ADJ
eurjchem-2225	1	19	docking	docking	NOUN
eurjchem-2225	1	20	analysis	analysis	NOUN
eurjchem-2225	1	21	of	of	ADP
eurjchem-2225	1	22	a	a	DET
eurjchem-2225	1	23	bicyclic	bicyclic	NOUN
eurjchem-2225	1	24	ortho	ortho	VERB
eurjchem-2225	1	25	-	-	PUNCT
eurjchem-2225	1	26	aminocarbonitrile	aminocarbonitrile	PROPN
eurjchem-2225	1	27	derivative	derivative	ADJ
eurjchem-2225	1	28	european	european	ADJ
eurjchem-2225	1	29	journal	journal	PROPN
eurjchem-2225	1	30	of	of	ADP
eurjchem-2225	1	31	chemistry	chemistry	NOUN
eurjchem-2225	1	32	13	13	NUM
eurjchem-2225	1	33	(	(	PUNCT
eurjchem-2225	1	34	2	2	NUM
eurjchem-2225	1	35	)	)	PUNCT
eurjchem-2225	1	36	(	(	PUNCT
eurjchem-2225	1	37	2022	2022	NUM
eurjchem-2225	1	38	)	)	PUNCT
eurjchem-2225	1	39	135	135	NUM
eurjchem-2225	1	40	-	-	SYM
eurjchem-2225	1	41	144	144	NUM
eurjchem-2225	1	42	european	european	PROPN
eurjchem-2225	1	43	journal	journal	PROPN
eurjchem-2225	1	44	of	of	ADP
eurjchem-2225	1	45	chemistry	chemistry	NOUN
eurjchem-2225	1	46	issn	issn	VERB
eurjchem-2225	1	47	2153	2153	NUM
eurjchem-2225	1	48	-	-	SYM
eurjchem-2225	1	49	2249	2249	NUM
eurjchem-2225	1	50	(	(	PUNCT
eurjchem-2225	1	51	print	print	NOUN
eurjchem-2225	1	52	)	)	PUNCT
eurjchem-2225	1	53	/	/	PUNCT
eurjchem-2225	1	54	issn	issn	PROPN
eurjchem-2225	1	55	2153	2153	NUM
eurjchem-2225	1	56	-	-	SYM
eurjchem-2225	1	57	2257	2257	NUM
eurjchem-2225	1	58	(	(	PUNCT
eurjchem-2225	1	59	online	online	ADJ
eurjchem-2225	1	60	)	)	PUNCT
eurjchem-2225	1	61	–	–	PUNCT
eurjchem-2225	2	1	copyright	copyright	NOUN
eurjchem-2225	2	2	©	©	PROPN
eurjchem-2225	2	3	2022	2022	NUM
eurjchem-2225	2	4	the	the	DET
eurjchem-2225	2	5	authors	author	NOUN
eurjchem-2225	2	6	–	–	PUNCT
eurjchem-2225	2	7	atlanta	atlanta	PROPN
eurjchem-2225	2	8	publishing	publishing	PROPN
eurjchem-2225	2	9	house	house	PROPN
eurjchem-2225	2	10	llc	llc	PROPN
eurjchem-2225	2	11	–	–	PUNCT
eurjchem-2225	2	12	printed	print	VERB
eurjchem-2225	2	13	in	in	ADP
eurjchem-2225	2	14	the	the	DET
eurjchem-2225	2	15	usa	usa	PROPN
eurjchem-2225	2	16	.	.	PUNCT
eurjchem-2225	3	1	this	this	DET
eurjchem-2225	3	2	work	work	NOUN
eurjchem-2225	3	3	is	be	AUX
eurjchem-2225	3	4	published	publish	VERB
eurjchem-2225	3	5	and	and	CCONJ
eurjchem-2225	3	6	licensed	license	VERB
eurjchem-2225	3	7	by	by	ADP
eurjchem-2225	3	8	atlanta	atlanta	PROPN
eurjchem-2225	3	9	publishing	publishing	PROPN
eurjchem-2225	3	10	house	house	PROPN
eurjchem-2225	3	11	llc	llc	PROPN
eurjchem-2225	3	12	–	–	PUNCT
eurjchem-2225	3	13	cc	cc	PROPN
eurjchem-2225	3	14	by	by	ADP
eurjchem-2225	3	15	nc	nc	PROPN
eurjchem-2225	3	16	–	–	PUNCT
eurjchem-2225	3	17	some	some	DET
eurjchem-2225	3	18	rights	right	NOUN
eurjchem-2225	3	19	reserved	reserve	VERB
eurjchem-2225	3	20	.	.	PUNCT
eurjchem-2225	4	1	https://dx.doi.org/10.5155/eurjchem.13.2.135-144.2225	https://dx.doi.org/10.5155/eurjchem.13.2.135-144.2225	PROPN
eurjchem-2225	4	2	european	european	PROPN
eurjchem-2225	4	3	journal	journal	PROPN
eurjchem-2225	4	4	of	of	ADP
eurjchem-2225	4	5	chemistry	chemistry	NOUN
eurjchem-2225	4	6	view	view	NOUN
eurjchem-2225	4	7	journal	journal	PROPN
eurjchem-2225	4	8	online	online	PROPN
eurjchem-2225	4	9	view	view	NOUN
eurjchem-2225	4	10	article	article	NOUN
eurjchem-2225	4	11	online	online	ADJ
eurjchem-2225	4	12	synthesis	synthesis	NOUN
eurjchem-2225	4	13	,	,	PUNCT
eurjchem-2225	4	14	x	x	X
eurjchem-2225	4	15	-	-	NOUN
eurjchem-2225	4	16	ray	ray	NOUN
eurjchem-2225	4	17	crystal	crystal	NOUN
eurjchem-2225	4	18	structure	structure	NOUN
eurjchem-2225	4	19	,	,	PUNCT
eurjchem-2225	4	20	dft	dft	PROPN
eurjchem-2225	4	21	,	,	PUNCT
eurjchem-2225	4	22	hirshfeld	hirshfeld	NOUN
eurjchem-2225	4	23	surfaces	surface	NOUN
eurjchem-2225	4	24	,	,	PUNCT
eurjchem-2225	4	25	energy	energy	NOUN
eurjchem-2225	4	26	frameworks	framework	NOUN
eurjchem-2225	4	27	,	,	PUNCT
eurjchem-2225	4	28	and	and	CCONJ
eurjchem-2225	4	29	molecular	molecular	ADJ
eurjchem-2225	4	30	docking	docking	NOUN
eurjchem-2225	4	31	analysis	analysis	NOUN
eurjchem-2225	4	32	of	of	ADP
eurjchem-2225	4	33	a	a	DET
eurjchem-2225	4	34	bicyclic	bicyclic	NOUN
eurjchem-2225	4	35	ortho	ortho	VERB
eurjchem-2225	4	36	-	-	PUNCT
eurjchem-2225	4	37	aminocarbonitrile	aminocarbonitrile	NOUN
eurjchem-2225	4	38	derivative	derivative	ADJ
eurjchem-2225	4	39	ruchika	ruchika	NOUN
eurjchem-2225	4	40	sharma	sharma	PROPN
eurjchem-2225	4	41	1	1	NUM
eurjchem-2225	4	42	,	,	PUNCT
eurjchem-2225	4	43	sandeep	sandeep	PROPN
eurjchem-2225	4	44	ashok	ashok	PROPN
eurjchem-2225	4	45	sankpal	sankpal	PROPN
eurjchem-2225	4	46	2	2	NUM
eurjchem-2225	4	47	,	,	PUNCT
eurjchem-2225	4	48	pradeep	pradeep	NOUN
eurjchem-2225	4	49	jangonda	jangonda	PROPN
eurjchem-2225	4	50	patil	patil	PROPN
eurjchem-2225	4	51	2	2	NUM
eurjchem-2225	4	52	,	,	PUNCT
eurjchem-2225	4	53	saminathan	saminathan	NOUN
eurjchem-2225	4	54	murugavel	murugavel	ADJ
eurjchem-2225	4	55	3	3	NUM
eurjchem-2225	4	56	,	,	PUNCT
eurjchem-2225	4	57	sonachalam	sonachalam	NOUN
eurjchem-2225	4	58	sundramoorthy	sundramoorthy	ADJ
eurjchem-2225	4	59	4	4	NUM
eurjchem-2225	4	60	and	and	CCONJ
eurjchem-2225	4	61	rajni	rajni	PROPN
eurjchem-2225	4	62	kant	kant	NOUN
eurjchem-2225	4	63	1	1	NUM
eurjchem-2225	4	64	,	,	PUNCT
eurjchem-2225	4	65	*	*	PROPN
eurjchem-2225	4	66	1	1	NUM
eurjchem-2225	4	67	chemical	chemical	NOUN
eurjchem-2225	4	68	crystallography	crystallography	NOUN
eurjchem-2225	4	69	laboratory	laboratory	NOUN
eurjchem-2225	4	70	,	,	PUNCT
eurjchem-2225	4	71	department	department	NOUN
eurjchem-2225	4	72	of	of	ADP
eurjchem-2225	4	73	physics	physics	PROPN
eurjchem-2225	4	74	,	,	PUNCT
eurjchem-2225	4	75	university	university	PROPN
eurjchem-2225	4	76	of	of	ADP
eurjchem-2225	4	77	jammu	jammu	PROPN
eurjchem-2225	4	78	,	,	PUNCT
eurjchem-2225	4	79	jammu	jammu	PROPN
eurjchem-2225	4	80	tawi-180006	tawi-180006	NOUN
eurjchem-2225	4	81	,	,	PUNCT
eurjchem-2225	4	82	india	india	PROPN
eurjchem-2225	4	83	2	2	NUM
eurjchem-2225	4	84	department	department	NOUN
eurjchem-2225	4	85	of	of	ADP
eurjchem-2225	4	86	chemistry	chemistry	NOUN
eurjchem-2225	4	87	,	,	PUNCT
eurjchem-2225	4	88	shivaji	shivaji	PROPN
eurjchem-2225	4	89	university	university	PROPN
eurjchem-2225	4	90	,	,	PUNCT
eurjchem-2225	4	91	kolhapur	kolhapur	PROPN
eurjchem-2225	4	92	,	,	PUNCT
eurjchem-2225	4	93	maharashtra-416004	maharashtra-416004	NOUN
eurjchem-2225	4	94	,	,	PUNCT
eurjchem-2225	4	95	india	india	PROPN
eurjchem-2225	4	96	3	3	NUM
eurjchem-2225	4	97	department	department	PROPN
eurjchem-2225	4	98	of	of	ADP
eurjchem-2225	4	99	physics	physics	PROPN
eurjchem-2225	4	100	,	,	PUNCT
eurjchem-2225	4	101	thanthai	thanthai	VERB
eurjchem-2225	4	102	periyar	periyar	PROPN
eurjchem-2225	4	103	government	government	PROPN
eurjchem-2225	4	104	institute	institute	PROPN
eurjchem-2225	4	105	of	of	ADP
eurjchem-2225	4	106	technology	technology	NOUN
eurjchem-2225	4	107	,	,	PUNCT
eurjchem-2225	4	108	vellore-632002	vellore-632002	NOUN
eurjchem-2225	4	109	,	,	PUNCT
eurjchem-2225	4	110	tamil	tamil	PROPN
eurjchem-2225	4	111	nadu	nadu	NOUN
eurjchem-2225	4	112	,	,	PUNCT
eurjchem-2225	4	113	india	india	PROPN
eurjchem-2225	4	114	4	4	NUM
eurjchem-2225	4	115	department	department	PROPN
eurjchem-2225	4	116	of	of	ADP
eurjchem-2225	4	117	physics	physics	PROPN
eurjchem-2225	4	118	,	,	PUNCT
eurjchem-2225	4	119	agni	agni	VERB
eurjchem-2225	4	120	college	college	NOUN
eurjchem-2225	4	121	of	of	ADP
eurjchem-2225	4	122	technology	technology	PROPN
eurjchem-2225	4	123	omr	omr	PROPN
eurjchem-2225	4	124	,	,	PUNCT
eurjchem-2225	4	125	thalambur	thalambur	NOUN
eurjchem-2225	4	126	,	,	PUNCT
eurjchem-2225	4	127	chennai-600130	chennai-600130	ADJ
eurjchem-2225	4	128	,	,	PUNCT
eurjchem-2225	4	129	tamil	tamil	PROPN
eurjchem-2225	4	130	nadu	nadu	NOUN
eurjchem-2225	4	131	,	,	PUNCT
eurjchem-2225	4	132	india	india	PROPN
eurjchem-2225	4	133	*	*	PUNCT
eurjchem-2225	4	134	corresponding	correspond	VERB
eurjchem-2225	4	135	author	author	NOUN
eurjchem-2225	4	136	at	at	ADP
eurjchem-2225	4	137	:	:	PUNCT
eurjchem-2225	4	138	chemical	chemical	ADJ
eurjchem-2225	4	139	crystallography	crystallography	NOUN
eurjchem-2225	4	140	laboratory	laboratory	NOUN
eurjchem-2225	4	141	,	,	PUNCT
eurjchem-2225	4	142	department	department	NOUN
eurjchem-2225	4	143	of	of	ADP
eurjchem-2225	4	144	physics	physics	PROPN
eurjchem-2225	4	145	,	,	PUNCT
eurjchem-2225	4	146	university	university	PROPN
eurjchem-2225	4	147	of	of	ADP
eurjchem-2225	4	148	jammu	jammu	PROPN
eurjchem-2225	4	149	,	,	PUNCT
eurjchem-2225	4	150	jammu	jammu	PROPN
eurjchem-2225	4	151	tawi-180006	tawi-180006	NOUN
eurjchem-2225	4	152	,	,	PUNCT
eurjchem-2225	4	153	india	india	PROPN
eurjchem-2225	4	154	.	.	PUNCT
eurjchem-2225	5	1	e	e	X
eurjchem-2225	5	2	-	-	NOUN
eurjchem-2225	5	3	mail	mail	NOUN
eurjchem-2225	5	4	:	:	PUNCT
eurjchem-2225	5	5	rkant.ju@gmail.com	rkant.ju@gmail.com	PROPN
eurjchem-2225	5	6	(	(	PUNCT
eurjchem-2225	5	7	r.	r.	PROPN
eurjchem-2225	5	8	kant	kant	PROPN
eurjchem-2225	5	9	)	)	PUNCT
eurjchem-2225	5	10	.	.	PUNCT
eurjchem-2225	6	1	10.5155	10.5155	NUM
eurjchem-2225	6	2	/	/	SYM
eurjchem-2225	6	3	eurjchem.13.2.135	eurjchem.13.2.135	NOUN
eurjchem-2225	6	4	-	-	SYM
eurjchem-2225	6	5	144.2225	144.2225	NUM
eurjchem-2225	6	6	received	receive	VERB
eurjchem-2225	6	7	:	:	PUNCT
eurjchem-2225	6	8	21	21	NUM
eurjchem-2225	6	9	january	january	PROPN
eurjchem-2225	6	10	2022	2022	NUM
eurjchem-2225	6	11	received	receive	VERB
eurjchem-2225	6	12	in	in	ADP
eurjchem-2225	6	13	revised	revise	VERB
eurjchem-2225	6	14	form	form	NOUN
eurjchem-2225	6	15	:	:	PUNCT
eurjchem-2225	6	16	19	19	NUM
eurjchem-2225	6	17	february	february	NOUN
eurjchem-2225	6	18	2022	2022	NUM
eurjchem-2225	6	19	accepted	accept	VERB
eurjchem-2225	6	20	:	:	PUNCT
eurjchem-2225	6	21	20	20	NUM
eurjchem-2225	6	22	february	february	NOUN
eurjchem-2225	6	23	2022	2022	NUM
eurjchem-2225	6	24	published	publish	VERB
eurjchem-2225	6	25	online	online	ADV
eurjchem-2225	6	26	:	:	PUNCT
eurjchem-2225	6	27	30	30	NUM
eurjchem-2225	6	28	june	june	PROPN
eurjchem-2225	6	29	2022	2022	NUM
eurjchem-2225	6	30	printed	print	VERB
eurjchem-2225	6	31	:	:	PUNCT
eurjchem-2225	6	32	30	30	NUM
eurjchem-2225	6	33	june	june	PROPN
eurjchem-2225	6	34	2022	2022	NUM
eurjchem-2225	6	35	2	2	NUM
eurjchem-2225	6	36	-	-	PUNCT
eurjchem-2225	6	37	amino-4-(2	amino-4-(2	ADJ
eurjchem-2225	6	38	,	,	PUNCT
eurjchem-2225	6	39	5	5	NUM
eurjchem-2225	6	40	-	-	PUNCT
eurjchem-2225	6	41	dimethoxyphenyl)-4a,5,6,7	dimethoxyphenyl)-4a,5,6,7	NOUN
eurjchem-2225	6	42	-	-	PUNCT
eurjchem-2225	6	43	tetrahydronaphthalene-1,3,3(4h)-tricarbonitrile	tetrahydronaphthalene-1,3,3(4h)-tricarbonitrile	NOUN
eurjchem-2225	6	44	has	have	AUX
eurjchem-2225	6	45	been	be	AUX
eurjchem-2225	6	46	synthesized	synthesize	VERB
eurjchem-2225	6	47	and	and	CCONJ
eurjchem-2225	6	48	characterized	characterize	VERB
eurjchem-2225	6	49	by	by	ADP
eurjchem-2225	6	50	conventional	conventional	ADJ
eurjchem-2225	6	51	spectroscopic	spectroscopic	NOUN
eurjchem-2225	6	52	techniques	technique	NOUN
eurjchem-2225	6	53	(	(	PUNCT
eurjchem-2225	6	54	ft	ft	NOUN
eurjchem-2225	6	55	-	-	PUNCT
eurjchem-2225	6	56	ir	ir	PROPN
eurjchem-2225	6	57	and	and	CCONJ
eurjchem-2225	6	58	1h	1h	NUM
eurjchem-2225	6	59	nmr	nmr	NOUN
eurjchem-2225	6	60	)	)	PUNCT
eurjchem-2225	6	61	and	and	CCONJ
eurjchem-2225	6	62	the	the	DET
eurjchem-2225	6	63	three	three	NUM
eurjchem-2225	6	64	-	-	PUNCT
eurjchem-2225	6	65	dimensional	dimensional	ADJ
eurjchem-2225	6	66	structure	structure	NOUN
eurjchem-2225	6	67	elucidated	elucidate	VERB
eurjchem-2225	6	68	by	by	ADP
eurjchem-2225	6	69	single	single	ADJ
eurjchem-2225	6	70	crystal	crystal	NOUN
eurjchem-2225	6	71	x	x	PROPN
eurjchem-2225	6	72	-	-	NOUN
eurjchem-2225	6	73	ray	ray	NOUN
eurjchem-2225	6	74	diffraction	diffraction	NOUN
eurjchem-2225	6	75	studies	study	NOUN
eurjchem-2225	6	76	(	(	PUNCT
eurjchem-2225	6	77	sc	sc	NOUN
eurjchem-2225	6	78	-	-	PUNCT
eurjchem-2225	6	79	xrd	xrd	NOUN
eurjchem-2225	6	80	)	)	PUNCT
eurjchem-2225	6	81	.	.	PUNCT
eurjchem-2225	7	1	it	it	PRON
eurjchem-2225	7	2	exists	exist	VERB
eurjchem-2225	7	3	in	in	ADP
eurjchem-2225	7	4	monoclinic	monoclinic	ADJ
eurjchem-2225	7	5	crystal	crystal	NOUN
eurjchem-2225	7	6	system	system	NOUN
eurjchem-2225	7	7	with	with	ADP
eurjchem-2225	7	8	space	space	NOUN
eurjchem-2225	7	9	group	group	NOUN
eurjchem-2225	7	10	p21	p21	PROPN
eurjchem-2225	7	11	/	/	SYM
eurjchem-2225	7	12	c	c	PROPN
eurjchem-2225	7	13	and	and	CCONJ
eurjchem-2225	7	14	lattice	lattice	PROPN
eurjchem-2225	7	15	parameters	parameter	NOUN
eurjchem-2225	7	16	:	:	PUNCT
eurjchem-2225	7	17	a	a	DET
eurjchem-2225	7	18	=	=	SYM
eurjchem-2225	7	19	14.641(13	14.641(13	NUM
eurjchem-2225	7	20	)	)	PUNCT
eurjchem-2225	7	21	å	å	PROPN
eurjchem-2225	7	22	,	,	PUNCT
eurjchem-2225	7	23	b	b	X
eurjchem-2225	7	24	=	=	SYM
eurjchem-2225	7	25	8.653(4	8.653(4	NUM
eurjchem-2225	7	26	)	)	PUNCT
eurjchem-2225	7	27	å	å	NOUN
eurjchem-2225	7	28	,	,	PUNCT
eurjchem-2225	7	29	c	c	NOUN
eurjchem-2225	7	30	=	=	SYM
eurjchem-2225	7	31	16.609(10	16.609(10	NUM
eurjchem-2225	7	32	)	)	PUNCT
eurjchem-2225	7	33	å	å	NOUN
eurjchem-2225	7	34	,	,	PUNCT
eurjchem-2225	7	35	β	β	X
eurjchem-2225	7	36	=	=	SYM
eurjchem-2225	7	37	116.34(3	116.34(3	NUM
eurjchem-2225	7	38	)	)	PUNCT
eurjchem-2225	7	39	°	°	NOUN
eurjchem-2225	7	40	,	,	PUNCT
eurjchem-2225	7	41	and	and	CCONJ
eurjchem-2225	7	42	z	z	NOUN
eurjchem-2225	7	43	=	=	NOUN
eurjchem-2225	7	44	4	4	X
eurjchem-2225	7	45	.	.	PUNCT
eurjchem-2225	8	1	in	in	ADP
eurjchem-2225	8	2	the	the	DET
eurjchem-2225	8	3	crystal	crystal	NOUN
eurjchem-2225	8	4	packing	packing	NOUN
eurjchem-2225	8	5	,	,	PUNCT
eurjchem-2225	8	6	molecules	molecule	NOUN
eurjchem-2225	8	7	are	be	AUX
eurjchem-2225	8	8	connected	connect	VERB
eurjchem-2225	8	9	through	through	ADP
eurjchem-2225	8	10	n	n	CCONJ
eurjchem-2225	8	11	-	-	PUNCT
eurjchem-2225	8	12	h···o	h···o	PROPN
eurjchem-2225	8	13	and	and	CCONJ
eurjchem-2225	8	14	n	n	CCONJ
eurjchem-2225	8	15	-	-	PUNCT
eurjchem-2225	8	16	h···n	h···n	NOUN
eurjchem-2225	8	17	intermolecular	intermolecular	ADJ
eurjchem-2225	8	18	and	and	CCONJ
eurjchem-2225	8	19	intramolecular	intramolecular	ADJ
eurjchem-2225	8	20	c	c	NOUN
eurjchem-2225	8	21	-	-	PUNCT
eurjchem-2225	8	22	h···o	h···o	NOUN
eurjchem-2225	8	23	interactions	interaction	NOUN
eurjchem-2225	8	24	.	.	PUNCT
eurjchem-2225	9	1	the	the	DET
eurjchem-2225	9	2	n1	n1	NOUN
eurjchem-2225	9	3	-	-	PUNCT
eurjchem-2225	9	4	h11···n2	h11···n2	NOUN
eurjchem-2225	9	5	interaction	interaction	NOUN
eurjchem-2225	9	6	results	result	NOUN
eurjchem-2225	9	7	in	in	ADP
eurjchem-2225	9	8	the	the	DET
eurjchem-2225	9	9	formation	formation	NOUN
eurjchem-2225	9	10	of	of	ADP
eurjchem-2225	9	11	a	a	DET
eurjchem-2225	9	12	dimer	dimer	NOUN
eurjchem-2225	9	13	corresponding	correspond	VERB
eurjchem-2225	9	14	to	to	AUX
eurjchem-2225	9	15	r22(12	r22(12	VERB
eurjchem-2225	9	16	)	)	PUNCT
eurjchem-2225	9	17	graph	graph	NOUN
eurjchem-2225	9	18	-	-	PUNCT
eurjchem-2225	9	19	set	set	VERB
eurjchem-2225	9	20	motif	motif	NOUN
eurjchem-2225	9	21	.	.	PUNCT
eurjchem-2225	10	1	the	the	DET
eurjchem-2225	10	2	molecular	molecular	ADJ
eurjchem-2225	10	3	structure	structure	NOUN
eurjchem-2225	10	4	has	have	AUX
eurjchem-2225	10	5	been	be	AUX
eurjchem-2225	10	6	theoretically	theoretically	ADV
eurjchem-2225	10	7	optimized	optimize	VERB
eurjchem-2225	10	8	by	by	ADP
eurjchem-2225	10	9	using	use	VERB
eurjchem-2225	10	10	density	density	NOUN
eurjchem-2225	10	11	functional	functional	ADJ
eurjchem-2225	10	12	theory	theory	NOUN
eurjchem-2225	10	13	(	(	PUNCT
eurjchem-2225	10	14	dft	dft	PROPN
eurjchem-2225	10	15	)	)	PUNCT
eurjchem-2225	10	16	with	with	ADP
eurjchem-2225	10	17	the	the	DET
eurjchem-2225	10	18	basis	basis	NOUN
eurjchem-2225	10	19	set	set	NOUN
eurjchem-2225	10	20	b3lyp/6	b3lyp/6	PROPN
eurjchem-2225	10	21	-	-	PUNCT
eurjchem-2225	10	22	311	311	NUM
eurjchem-2225	10	23	g	g	NOUN
eurjchem-2225	10	24	(	(	PUNCT
eurjchem-2225	10	25	d	d	PROPN
eurjchem-2225	10	26	,	,	PUNCT
eurjchem-2225	10	27	p	p	NOUN
eurjchem-2225	10	28	)	)	PUNCT
eurjchem-2225	10	29	.	.	PUNCT
eurjchem-2225	11	1	the	the	DET
eurjchem-2225	11	2	optimized	optimize	VERB
eurjchem-2225	11	3	bond	bond	NOUN
eurjchem-2225	11	4	geometry	geometry	NOUN
eurjchem-2225	11	5	shows	show	VERB
eurjchem-2225	11	6	consistency	consistency	NOUN
eurjchem-2225	11	7	with	with	ADP
eurjchem-2225	11	8	the	the	DET
eurjchem-2225	11	9	sc	sc	PROPN
eurjchem-2225	11	10	-	-	PUNCT
eurjchem-2225	11	11	xrd	xrd	PROPN
eurjchem-2225	11	12	data	data	PROPN
eurjchem-2225	11	13	.	.	PUNCT
eurjchem-2225	12	1	besides	besides	SCONJ
eurjchem-2225	12	2	this	this	PRON
eurjchem-2225	12	3	,	,	PUNCT
eurjchem-2225	12	4	the	the	DET
eurjchem-2225	12	5	molecular	molecular	ADJ
eurjchem-2225	12	6	electrostatic	electrostatic	ADJ
eurjchem-2225	12	7	potential	potential	NOUN
eurjchem-2225	12	8	(	(	PUNCT
eurjchem-2225	12	9	mep	mep	PROPN
eurjchem-2225	12	10	)	)	PUNCT
eurjchem-2225	12	11	,	,	PUNCT
eurjchem-2225	12	12	mulliken	mulliken	NOUN
eurjchem-2225	12	13	charges	charge	NOUN
eurjchem-2225	12	14	,	,	PUNCT
eurjchem-2225	12	15	and	and	CCONJ
eurjchem-2225	12	16	frontier	frontier	NOUN
eurjchem-2225	12	17	molecular	molecular	ADJ
eurjchem-2225	12	18	orbital	orbital	ADJ
eurjchem-2225	12	19	analysis	analysis	NOUN
eurjchem-2225	12	20	have	have	AUX
eurjchem-2225	12	21	been	be	AUX
eurjchem-2225	12	22	described	describe	VERB
eurjchem-2225	12	23	.	.	PUNCT
eurjchem-2225	13	1	the	the	DET
eurjchem-2225	13	2	dnorm	dnorm	NOUN
eurjchem-2225	13	3	,	,	PUNCT
eurjchem-2225	13	4	shape	shape	NOUN
eurjchem-2225	13	5	index	index	NOUN
eurjchem-2225	13	6	,	,	PUNCT
eurjchem-2225	13	7	curvedness	curvedness	PROPN
eurjchem-2225	13	8	,	,	PUNCT
eurjchem-2225	13	9	crystal	crystal	NOUN
eurjchem-2225	13	10	voids	voids	NOUN
eurjchem-2225	13	11	,	,	PUNCT
eurjchem-2225	13	12	2d	2d	NOUN
eurjchem-2225	13	13	fingerprint	fingerprint	NOUN
eurjchem-2225	13	14	(	(	PUNCT
eurjchem-2225	13	15	fp	fp	NOUN
eurjchem-2225	13	16	)	)	PUNCT
eurjchem-2225	13	17	plots	plot	NOUN
eurjchem-2225	13	18	,	,	PUNCT
eurjchem-2225	13	19	and	and	CCONJ
eurjchem-2225	13	20	3d	3d	NUM
eurjchem-2225	13	21	energy	energy	NOUN
eurjchem-2225	13	22	frameworks	framework	NOUN
eurjchem-2225	13	23	using	use	VERB
eurjchem-2225	13	24	hirshfeld	hirshfeld	PROPN
eurjchem-2225	13	25	surface	surface	NOUN
eurjchem-2225	13	26	(	(	PUNCT
eurjchem-2225	13	27	hs	hs	NOUN
eurjchem-2225	13	28	)	)	PUNCT
eurjchem-2225	13	29	studies	study	NOUN
eurjchem-2225	13	30	have	have	AUX
eurjchem-2225	13	31	also	also	ADV
eurjchem-2225	13	32	been	be	AUX
eurjchem-2225	13	33	computed	compute	VERB
eurjchem-2225	13	34	and	and	CCONJ
eurjchem-2225	13	35	investigated	investigate	VERB
eurjchem-2225	13	36	.	.	PUNCT
eurjchem-2225	14	1	the	the	DET
eurjchem-2225	14	2	molecular	molecular	ADJ
eurjchem-2225	14	3	docking	docking	NOUN
eurjchem-2225	14	4	studies	study	NOUN
eurjchem-2225	14	5	for	for	ADP
eurjchem-2225	14	6	2	2	NUM
eurjchem-2225	14	7	-	-	PUNCT
eurjchem-2225	14	8	amino-4-(2	amino-4-(2	ADJ
eurjchem-2225	14	9	,	,	PUNCT
eurjchem-2225	14	10	5	5	NUM
eurjchem-2225	14	11	-	-	PUNCT
eurjchem-2225	14	12	dimethoxyphenyl)-4a,5,6,7	dimethoxyphenyl)-4a,5,6,7	NOUN
eurjchem-2225	14	13	-	-	PUNCT
eurjchem-2225	14	14	tetrahydronaphthalene-1,3,3(4h)-tricarbonitrile	tetrahydronaphthalene-1,3,3(4h)-tricarbonitrile	NOUN
eurjchem-2225	14	15	with	with	ADP
eurjchem-2225	14	16	dna	dna	PROPN
eurjchem-2225	14	17	gyrase	gyrase	NOUN
eurjchem-2225	14	18	/	/	SYM
eurjchem-2225	14	19	lanosterol	lanosterol	NOUN
eurjchem-2225	14	20	14α	14α	NUM
eurjchem-2225	14	21	-	-	PUNCT
eurjchem-2225	14	22	demethylase	demethylase	PROPN
eurjchem-2225	14	23	suggest	suggest	VERB
eurjchem-2225	14	24	that	that	SCONJ
eurjchem-2225	14	25	the	the	DET
eurjchem-2225	14	26	compound	compound	NOUN
eurjchem-2225	14	27	may	may	AUX
eurjchem-2225	14	28	act	act	VERB
eurjchem-2225	14	29	as	as	ADP
eurjchem-2225	14	30	an	an	DET
eurjchem-2225	14	31	active	active	ADJ
eurjchem-2225	14	32	antimicrobial	antimicrobial	ADJ
eurjchem-2225	14	33	drug	drug	NOUN
eurjchem-2225	14	34	.	.	PUNCT
eurjchem-2225	15	1	hirshfeld	hirshfeld	PROPN
eurjchem-2225	15	2	surface	surface	VERB
eurjchem-2225	15	3	molecular	molecular	ADJ
eurjchem-2225	15	4	docking	docking	NOUN
eurjchem-2225	15	5	x	x	NOUN
eurjchem-2225	15	6	-	-	NOUN
eurjchem-2225	15	7	ray	ray	NOUN
eurjchem-2225	15	8	crystallography	crystallography	NOUN
eurjchem-2225	15	9	3d	3d	NOUN
eurjchem-2225	15	10	energy	energy	NOUN
eurjchem-2225	15	11	framework	framework	NOUN
eurjchem-2225	15	12	density	density	NOUN
eurjchem-2225	15	13	functional	functional	ADJ
eurjchem-2225	15	14	theory	theory	NOUN
eurjchem-2225	15	15	molecular	molecular	ADJ
eurjchem-2225	15	16	electrostatic	electrostatic	ADJ
eurjchem-2225	15	17	potential	potential	NOUN
eurjchem-2225	15	18	cite	cite	VERB
eurjchem-2225	15	19	this	this	PRON
eurjchem-2225	15	20	:	:	PUNCT
eurjchem-2225	15	21	eur	eur	PROPN
eurjchem-2225	15	22	.	.	PUNCT
eurjchem-2225	16	1	j.	j.	PROPN
eurjchem-2225	16	2	chem	chem	PROPN
eurjchem-2225	16	3	.	.	PUNCT
eurjchem-2225	17	1	2022	2022	NUM
eurjchem-2225	17	2	,	,	PUNCT
eurjchem-2225	17	3	13(2	13(2	NOUN
eurjchem-2225	17	4	)	)	PUNCT
eurjchem-2225	17	5	,	,	PUNCT
eurjchem-2225	17	6	135	135	NUM
eurjchem-2225	17	7	-	-	SYM
eurjchem-2225	17	8	144	144	NUM
eurjchem-2225	17	9	journal	journal	NOUN
eurjchem-2225	17	10	website	website	NOUN
eurjchem-2225	17	11	:	:	PUNCT
eurjchem-2225	17	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-2225	17	13	1	1	X
eurjchem-2225	17	14	.	.	PUNCT
eurjchem-2225	18	1	introduction	introduction	NOUN
eurjchem-2225	18	2	ortho	ortho	NOUN
eurjchem-2225	18	3	-	-	PUNCT
eurjchem-2225	18	4	aminocarbonitriles	aminocarbonitrile	NOUN
eurjchem-2225	18	5	,	,	PUNCT
eurjchem-2225	18	6	comprising	comprise	VERB
eurjchem-2225	18	7	an	an	DET
eurjchem-2225	18	8	important	important	ADJ
eurjchem-2225	18	9	skeleton	skeleton	NOUN
eurjchem-2225	18	10	in	in	ADP
eurjchem-2225	18	11	organic	organic	ADJ
eurjchem-2225	18	12	synthesis	synthesis	NOUN
eurjchem-2225	18	13	,	,	PUNCT
eurjchem-2225	18	14	are	be	AUX
eurjchem-2225	18	15	a	a	DET
eurjchem-2225	18	16	significant	significant	ADJ
eurjchem-2225	18	17	class	class	NOUN
eurjchem-2225	18	18	of	of	ADP
eurjchem-2225	18	19	organic	organic	ADJ
eurjchem-2225	18	20	compounds	compound	NOUN
eurjchem-2225	18	21	[	[	X
eurjchem-2225	18	22	1,2	1,2	NUM
eurjchem-2225	18	23	]	]	PUNCT
eurjchem-2225	18	24	.	.	PUNCT
eurjchem-2225	19	1	their	their	PRON
eurjchem-2225	19	2	derivatives	derivative	NOUN
eurjchem-2225	19	3	are	be	AUX
eurjchem-2225	19	4	essential	essential	ADJ
eurjchem-2225	19	5	intermediates	intermediate	NOUN
eurjchem-2225	19	6	in	in	ADP
eurjchem-2225	19	7	various	various	ADJ
eurjchem-2225	19	8	heterocyclic	heterocyclic	ADJ
eurjchem-2225	19	9	syntheses	synthesis	NOUN
eurjchem-2225	19	10	[	[	X
eurjchem-2225	19	11	3	3	NUM
eurjchem-2225	19	12	-	-	SYM
eurjchem-2225	19	13	6	6	NUM
eurjchem-2225	19	14	]	]	PUNCT
eurjchem-2225	19	15	,	,	PUNCT
eurjchem-2225	19	16	exhibiting	exhibit	VERB
eurjchem-2225	19	17	important	important	ADJ
eurjchem-2225	19	18	optical	optical	ADJ
eurjchem-2225	19	19	properties	property	NOUN
eurjchem-2225	19	20	[	[	X
eurjchem-2225	19	21	7,8	7,8	NUM
eurjchem-2225	19	22	]	]	PUNCT
eurjchem-2225	19	23	useful	useful	ADJ
eurjchem-2225	19	24	in	in	ADP
eurjchem-2225	19	25	artificial	artificial	ADJ
eurjchem-2225	19	26	photosynthetic	photosynthetic	ADJ
eurjchem-2225	19	27	systems	system	NOUN
eurjchem-2225	19	28	[	[	X
eurjchem-2225	19	29	9	9	NUM
eurjchem-2225	19	30	]	]	PUNCT
eurjchem-2225	19	31	.	.	PUNCT
eurjchem-2225	20	1	such	such	ADJ
eurjchem-2225	20	2	moieties	moiety	NOUN
eurjchem-2225	20	3	,	,	PUNCT
eurjchem-2225	20	4	known	know	VERB
eurjchem-2225	20	5	as	as	ADP
eurjchem-2225	20	6	acceptor	acceptor	NOUN
eurjchem-2225	20	7	-	-	PUNCT
eurjchem-2225	20	8	donor	donor	NOUN
eurjchem-2225	20	9	-	-	PUNCT
eurjchem-2225	20	10	acceptor	acceptor	NOUN
eurjchem-2225	20	11	(	(	PUNCT
eurjchem-2225	20	12	a	a	PROPN
eurjchem-2225	20	13	-	-	PUNCT
eurjchem-2225	20	14	d	d	NOUN
eurjchem-2225	20	15	-	-	PUNCT
eurjchem-2225	20	16	a	a	NOUN
eurjchem-2225	20	17	)	)	PUNCT
eurjchem-2225	20	18	systems	system	NOUN
eurjchem-2225	20	19	[	[	X
eurjchem-2225	20	20	10	10	NUM
eurjchem-2225	20	21	]	]	PUNCT
eurjchem-2225	20	22	,	,	PUNCT
eurjchem-2225	20	23	are	be	AUX
eurjchem-2225	20	24	key	key	ADJ
eurjchem-2225	20	25	intermediates	intermediate	NOUN
eurjchem-2225	20	26	of	of	ADP
eurjchem-2225	20	27	various	various	ADJ
eurjchem-2225	20	28	bioactive	bioactive	ADJ
eurjchem-2225	20	29	compounds	compound	NOUN
eurjchem-2225	20	30	[	[	X
eurjchem-2225	20	31	11	11	NUM
eurjchem-2225	20	32	]	]	PUNCT
eurjchem-2225	20	33	.	.	PUNCT
eurjchem-2225	21	1	therefore	therefore	ADV
eurjchem-2225	21	2	,	,	PUNCT
eurjchem-2225	21	3	the	the	DET
eurjchem-2225	21	4	synthesis	synthesis	NOUN
eurjchem-2225	21	5	of	of	ADP
eurjchem-2225	21	6	these	these	DET
eurjchem-2225	21	7	compounds	compound	NOUN
eurjchem-2225	21	8	presents	present	VERB
eurjchem-2225	21	9	a	a	DET
eurjchem-2225	21	10	key	key	ADJ
eurjchem-2225	21	11	challenge	challenge	NOUN
eurjchem-2225	21	12	in	in	ADP
eurjchem-2225	21	13	the	the	DET
eurjchem-2225	21	14	development	development	NOUN
eurjchem-2225	21	15	of	of	ADP
eurjchem-2225	21	16	newer	new	ADJ
eurjchem-2225	21	17	synthetic	synthetic	ADJ
eurjchem-2225	21	18	reactions	reaction	NOUN
eurjchem-2225	21	19	and	and	CCONJ
eurjchem-2225	21	20	pathways	pathway	NOUN
eurjchem-2225	21	21	.	.	PUNCT
eurjchem-2225	22	1	the	the	DET
eurjchem-2225	22	2	chemical	chemical	ADJ
eurjchem-2225	22	3	synthesis	synthesis	NOUN
eurjchem-2225	22	4	of	of	ADP
eurjchem-2225	22	5	bicyclic	bicyclic	ADJ
eurjchem-2225	22	6	ortho	ortho	ADJ
eurjchem-2225	22	7	-	-	PUNCT
eurjchem-2225	22	8	amino	amino	ADJ
eurjchem-2225	22	9	carbonitrile	carbonitrile	NOUN
eurjchem-2225	22	10	derivatives	derivative	NOUN
eurjchem-2225	22	11	is	be	AUX
eurjchem-2225	22	12	usually	usually	ADV
eurjchem-2225	22	13	achieved	achieve	VERB
eurjchem-2225	22	14	via	via	ADP
eurjchem-2225	22	15	the	the	DET
eurjchem-2225	22	16	knoevenagel	knoevenagel	NOUN
eurjchem-2225	22	17	condensation	condensation	NOUN
eurjchem-2225	22	18	and	and	CCONJ
eurjchem-2225	22	19	michael	michael	PROPN
eurjchem-2225	22	20	addition	addition	NOUN
eurjchem-2225	22	21	under	under	ADP
eurjchem-2225	22	22	various	various	ADJ
eurjchem-2225	22	23	conditions	condition	NOUN
eurjchem-2225	22	24	.	.	PUNCT
eurjchem-2225	23	1	basic	basic	ADJ
eurjchem-2225	23	2	catalysts	catalyst	NOUN
eurjchem-2225	23	3	are	be	AUX
eurjchem-2225	23	4	traditionally	traditionally	ADV
eurjchem-2225	23	5	used	use	VERB
eurjchem-2225	23	6	for	for	ADP
eurjchem-2225	23	7	this	this	DET
eurjchem-2225	23	8	reaction	reaction	NOUN
eurjchem-2225	23	9	,	,	PUNCT
eurjchem-2225	23	10	organic	organic	ADJ
eurjchem-2225	23	11	bases	basis	NOUN
eurjchem-2225	23	12	including	include	VERB
eurjchem-2225	23	13	pyrrolidine	pyrrolidine	NOUN
eurjchem-2225	23	14	[	[	X
eurjchem-2225	23	15	3	3	NUM
eurjchem-2225	23	16	]	]	PUNCT
eurjchem-2225	23	17	,	,	PUNCT
eurjchem-2225	23	18	piperidine	piperidine	NOUN
eurjchem-2225	24	1	[	[	X
eurjchem-2225	24	2	8	8	NUM
eurjchem-2225	24	3	]	]	PUNCT
eurjchem-2225	24	4	,	,	PUNCT
eurjchem-2225	24	5	morpholine	morpholine	ADJ
eurjchem-2225	25	1	[	[	X
eurjchem-2225	25	2	12	12	NUM
eurjchem-2225	25	3	]	]	PUNCT
eurjchem-2225	25	4	,	,	PUNCT
eurjchem-2225	25	5	imidazole	imidazole	NOUN
eurjchem-2225	25	6	[	[	X
eurjchem-2225	25	7	13	13	NUM
eurjchem-2225	25	8	]	]	PUNCT
eurjchem-2225	25	9	,	,	PUNCT
eurjchem-2225	25	10	1,4	1,4	PROPN
eurjchem-2225	25	11	-	-	PUNCT
eurjchem-2225	25	12	diazabicyclo[2.2.2]octane	diazabicyclo[2.2.2]octane	PROPN
eurjchem-2225	26	1	[	[	X
eurjchem-2225	26	2	14,15	14,15	NUM
eurjchem-2225	26	3	]	]	PUNCT
eurjchem-2225	26	4	,	,	PUNCT
eurjchem-2225	26	5	triethylamine	triethylamine	NOUN
eurjchem-2225	26	6	[	[	X
eurjchem-2225	26	7	16,17	16,17	NUM
eurjchem-2225	26	8	]	]	PUNCT
eurjchem-2225	26	9	and	and	CCONJ
eurjchem-2225	26	10	ethane	ethane	NOUN
eurjchem-2225	26	11	diamine	diamine	NOUN
eurjchem-2225	26	12	[	[	X
eurjchem-2225	26	13	18	18	NUM
eurjchem-2225	26	14	]	]	PUNCT
eurjchem-2225	26	15	have	have	AUX
eurjchem-2225	26	16	been	be	AUX
eurjchem-2225	26	17	reported	report	VERB
eurjchem-2225	26	18	in	in	ADP
eurjchem-2225	26	19	the	the	DET
eurjchem-2225	26	20	literature	literature	NOUN
eurjchem-2225	26	21	,	,	PUNCT
eurjchem-2225	26	22	and	and	CCONJ
eurjchem-2225	26	23	different	different	ADJ
eurjchem-2225	26	24	types	type	NOUN
eurjchem-2225	26	25	of	of	ADP
eurjchem-2225	26	26	ionic	ionic	ADJ
eurjchem-2225	26	27	liquids	liquid	NOUN
eurjchem-2225	26	28	have	have	AUX
eurjchem-2225	26	29	also	also	ADV
eurjchem-2225	26	30	been	be	AUX
eurjchem-2225	26	31	utilized	utilize	VERB
eurjchem-2225	26	32	for	for	ADP
eurjchem-2225	26	33	condensation	condensation	NOUN
eurjchem-2225	26	34	[	[	X
eurjchem-2225	26	35	19	19	NUM
eurjchem-2225	26	36	-	-	SYM
eurjchem-2225	26	37	23	23	NUM
eurjchem-2225	26	38	]	]	PUNCT
eurjchem-2225	26	39	.	.	PUNCT
eurjchem-2225	27	1	the	the	DET
eurjchem-2225	27	2	sc	sc	PROPN
eurjchem-2225	27	3	-	-	PUNCT
eurjchem-2225	27	4	xrd	xrd	PROPN
eurjchem-2225	27	5	structure	structure	NOUN
eurjchem-2225	27	6	of	of	ADP
eurjchem-2225	27	7	2	2	NUM
eurjchem-2225	27	8	-	-	PUNCT
eurjchem-2225	27	9	amino-4-(2	amino-4-(2	ADJ
eurjchem-2225	27	10	,	,	PUNCT
eurjchem-2225	27	11	5	5	NUM
eurjchem-2225	27	12	-	-	PUNCT
eurjchem-2225	27	13	dimethoxyphen	dimethoxyphen	NOUN
eurjchem-2225	27	14	yl)-4a	yl)-4a	PROPN
eurjchem-2225	27	15	,	,	PUNCT
eurjchem-2225	27	16	5	5	NUM
eurjchem-2225	27	17	,	,	PUNCT
eurjchem-2225	27	18	6	6	NUM
eurjchem-2225	27	19	,	,	PUNCT
eurjchem-2225	27	20	7	7	NUM
eurjchem-2225	27	21	-	-	SYM
eurjchem-2225	27	22	tetrahydronaphthalene-1	tetrahydronaphthalene-1	NUM
eurjchem-2225	27	23	,	,	PUNCT
eurjchem-2225	27	24	3	3	NUM
eurjchem-2225	27	25	,	,	PUNCT
eurjchem-2225	27	26	3(4h)-tricarbonitrile	3(4h)-tricarbonitrile	NUM
eurjchem-2225	27	27	(	(	PUNCT
eurjchem-2225	27	28	adtnt	adtnt	NOUN
eurjchem-2225	27	29	)	)	PUNCT
eurjchem-2225	27	30	has	have	AUX
eurjchem-2225	27	31	been	be	AUX
eurjchem-2225	27	32	elucidated	elucidate	VERB
eurjchem-2225	27	33	by	by	ADP
eurjchem-2225	27	34	x	x	ADJ
eurjchem-2225	27	35	-	-	NOUN
eurjchem-2225	27	36	ray	ray	NOUN
eurjchem-2225	27	37	diffraction	diffraction	NOUN
eurjchem-2225	27	38	methods	method	NOUN
eurjchem-2225	27	39	and	and	CCONJ
eurjchem-2225	27	40	its	its	PRON
eurjchem-2225	27	41	optimized	optimize	VERB
eurjchem-2225	27	42	geometry	geometry	NOUN
eurjchem-2225	27	43	computed	compute	VERB
eurjchem-2225	27	44	using	use	VERB
eurjchem-2225	27	45	the	the	DET
eurjchem-2225	27	46	b3lyp	b3lyp	NUM
eurjchem-2225	27	47	level	level	NOUN
eurjchem-2225	27	48	of	of	ADP
eurjchem-2225	27	49	density	density	NOUN
eurjchem-2225	27	50	function	function	NOUN
eurjchem-2225	27	51	theory	theory	NOUN
eurjchem-2225	27	52	with	with	ADP
eurjchem-2225	27	53	6	6	NUM
eurjchem-2225	27	54	-	-	SYM
eurjchem-2225	27	55	311g(d	311g(d	NUM
eurjchem-2225	27	56	,	,	PUNCT
eurjchem-2225	27	57	p	p	NOUN
eurjchem-2225	27	58	)	)	PUNCT
eurjchem-2225	27	59	basis	basis	NOUN
eurjchem-2225	27	60	set	set	NOUN
eurjchem-2225	27	61	.	.	PUNCT
eurjchem-2225	28	1	the	the	DET
eurjchem-2225	28	2	x	x	NOUN
eurjchem-2225	28	3	-	-	NOUN
eurjchem-2225	28	4	ray	ray	NOUN
eurjchem-2225	28	5	data	datum	NOUN
eurjchem-2225	28	6	in	in	ADP
eurjchem-2225	28	7	terms	term	NOUN
eurjchem-2225	28	8	of	of	ADP
eurjchem-2225	28	9	bond	bond	NOUN
eurjchem-2225	28	10	distances	distance	NOUN
eurjchem-2225	28	11	and	and	CCONJ
eurjchem-2225	28	12	angles	angle	NOUN
eurjchem-2225	28	13	for	for	ADP
eurjchem-2225	28	14	adtnt	adtnt	NOUN
eurjchem-2225	28	15	have	have	AUX
eurjchem-2225	28	16	been	be	AUX
eurjchem-2225	28	17	correlated	correlate	VERB
eurjchem-2225	28	18	with	with	ADP
eurjchem-2225	28	19	the	the	DET
eurjchem-2225	28	20	structure	structure	NOUN
eurjchem-2225	28	21	optimized	optimize	VERB
eurjchem-2225	28	22	at	at	ADP
eurjchem-2225	28	23	b3lyp/6	b3lyp/6	PROPN
eurjchem-2225	28	24	-	-	PUNCT
eurjchem-2225	28	25	311	311	NUM
eurjchem-2225	28	26	g	g	NOUN
eurjchem-2225	28	27	(	(	PUNCT
eurjchem-2225	28	28	d	d	PROPN
eurjchem-2225	28	29	,	,	PUNCT
eurjchem-2225	28	30	p	p	NOUN
eurjchem-2225	28	31	)	)	PUNCT
eurjchem-2225	28	32	level	level	NOUN
eurjchem-2225	28	33	.	.	PUNCT
eurjchem-2225	29	1	the	the	DET
eurjchem-2225	29	2	hirshfeld	hirshfeld	PROPN
eurjchem-2225	29	3	surface	surface	NOUN
eurjchem-2225	29	4	analysis	analysis	NOUN
eurjchem-2225	29	5	was	be	AUX
eurjchem-2225	29	6	performed	perform	VERB
eurjchem-2225	29	7	to	to	PART
eurjchem-2225	29	8	visually	visually	ADV
eurjchem-2225	29	9	portray	portray	VERB
eurjchem-2225	29	10	the	the	DET
eurjchem-2225	29	11	intermolecular	intermolecular	ADJ
eurjchem-2225	29	12	interactions	interaction	NOUN
eurjchem-2225	29	13	existing	exist	VERB
eurjchem-2225	29	14	in	in	ADP
eurjchem-2225	29	15	the	the	DET
eurjchem-2225	29	16	structure	structure	NOUN
eurjchem-2225	29	17	.	.	PUNCT
eurjchem-2225	30	1	molecular	molecular	ADJ
eurjchem-2225	30	2	docking	docking	NOUN
eurjchem-2225	30	3	study	study	NOUN
eurjchem-2225	30	4	has	have	AUX
eurjchem-2225	30	5	been	be	AUX
eurjchem-2225	30	6	performed	perform	VERB
eurjchem-2225	30	7	to	to	PART
eurjchem-2225	30	8	understand	understand	VERB
eurjchem-2225	30	9	the	the	DET
eurjchem-2225	30	10	binding	bind	VERB
eurjchem-2225	30	11	affinity	affinity	NOUN
eurjchem-2225	30	12	of	of	ADP
eurjchem-2225	30	13	the	the	DET
eurjchem-2225	30	14	molecule	molecule	NOUN
eurjchem-2225	30	15	with	with	ADP
eurjchem-2225	30	16	dna	dna	PROPN
eurjchem-2225	30	17	gyrase	gyrase	NOUN
eurjchem-2225	30	18	and	and	CCONJ
eurjchem-2225	30	19	lanosterol	lanosterol	VERB
eurjchem-2225	30	20	14α	14α	NUM
eurjchem-2225	30	21	-	-	PUNCT
eurjchem-2225	30	22	demethylase	demethylase	NOUN
eurjchem-2225	30	23	.	.	PUNCT
eurjchem-2225	31	1	the	the	DET
eurjchem-2225	31	2	strong	strong	ADJ
eurjchem-2225	31	3	interaction	interaction	NOUN
eurjchem-2225	31	4	of	of	ADP
eurjchem-2225	31	5	ligand	ligand	NOUN
eurjchem-2225	31	6	and	and	CCONJ
eurjchem-2225	31	7	dna	dna	PROPN
eurjchem-2225	31	8	gyrase	gyrase	NOUN
eurjchem-2225	31	9	[	[	X
eurjchem-2225	31	10	24	24	NUM
eurjchem-2225	31	11	]	]	PUNCT
eurjchem-2225	31	12	disturbs	disturb	VERB
eurjchem-2225	31	13	the	the	DET
eurjchem-2225	31	14	biosynthesis	biosynthesis	NOUN
eurjchem-2225	31	15	of	of	ADP
eurjchem-2225	31	16	circular	circular	ADJ
eurjchem-2225	31	17	dna	dna	NOUN
eurjchem-2225	31	18	in	in	ADP
eurjchem-2225	31	19	bacteria	bacteria	NOUN
eurjchem-2225	31	20	and	and	CCONJ
eurjchem-2225	31	21	it	it	PRON
eurjchem-2225	31	22	will	will	AUX
eurjchem-2225	31	23	induce	induce	VERB
eurjchem-2225	31	24	bacterial	bacterial	ADJ
eurjchem-2225	31	25	death	death	NOUN
eurjchem-2225	32	1	[	[	X
eurjchem-2225	32	2	25	25	NUM
eurjchem-2225	32	3	]	]	PUNCT
eurjchem-2225	32	4	.	.	PUNCT
eurjchem-2225	33	1	due	due	ADP
eurjchem-2225	33	2	to	to	ADP
eurjchem-2225	33	3	this	this	DET
eurjchem-2225	33	4	behavior	behavior	NOUN
eurjchem-2225	33	5	,	,	PUNCT
eurjchem-2225	33	6	dna	dna	NOUN
eurjchem-2225	33	7	gyrase	gyrase	NOUN
eurjchem-2225	33	8	(	(	PUNCT
eurjchem-2225	33	9	pdb	pdb	PROPN
eurjchem-2225	33	10	i	i	PROPN
eurjchem-2225	33	11	d	d	PROPN
eurjchem-2225	33	12	:	:	PUNCT
eurjchem-2225	33	13	3g75	3g75	NOUN
eurjchem-2225	33	14	)	)	PUNCT
eurjchem-2225	33	15	was	be	AUX
eurjchem-2225	33	16	chosen	choose	VERB
eurjchem-2225	33	17	as	as	ADP
eurjchem-2225	33	18	the	the	DET
eurjchem-2225	33	19	target	target	NOUN
eurjchem-2225	33	20	for	for	ADP
eurjchem-2225	33	21	the	the	DET
eurjchem-2225	33	22	antibacterial	antibacterial	ADJ
eurjchem-2225	33	23	agent	agent	NOUN
eurjchem-2225	33	24	.	.	PUNCT
eurjchem-2225	34	1	abstract	abstract	ADJ
eurjchem-2225	34	2	research	research	NOUN
eurjchem-2225	34	3	article	article	NOUN
eurjchem-2225	34	4	keywords	keyword	VERB
eurjchem-2225	34	5	https://dx.doi.org/10.5155/eurjchem.13.2.135-144.2225	https://dx.doi.org/10.5155/eurjchem.13.2.135-144.2225	PROPN
eurjchem-2225	34	6	https://www.eurjchem.com/	https://www.eurjchem.com/	VERB
eurjchem-2225	34	7	https://dx.doi.org/10.5155/eurjchem.13.2.135-144.2225	https://dx.doi.org/10.5155/eurjchem.13.2.135-144.2225	PROPN
eurjchem-2225	34	8	mailto:rkant.ju@gmail.com	mailto:rkant.ju@gmail.com	PROPN
eurjchem-2225	34	9	http://www.eurjchem.com/	http://www.eurjchem.com/	PROPN
eurjchem-2225	34	10	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.13.2.135-144.2225&domain=pdf&date_stamp=2022-06-30	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.13.2.135-144.2225&domain=pdf&date_stamp=2022-06-30	PROPN
eurjchem-2225	34	11	136	136	NUM
eurjchem-2225	34	12	sharma	sharma	PROPN
eurjchem-2225	34	13	et	et	PROPN
eurjchem-2225	34	14	al	al	PROPN
eurjchem-2225	34	15	.	.	PUNCT
eurjchem-2225	34	16	/	/	SYM
eurjchem-2225	34	17	european	european	PROPN
eurjchem-2225	34	18	journal	journal	PROPN
eurjchem-2225	34	19	of	of	ADP
eurjchem-2225	34	20	chemistry	chemistry	NOUN
eurjchem-2225	34	21	13	13	NUM
eurjchem-2225	34	22	(	(	PUNCT
eurjchem-2225	34	23	2	2	NUM
eurjchem-2225	34	24	)	)	PUNCT
eurjchem-2225	34	25	(	(	PUNCT
eurjchem-2225	34	26	2022	2022	NUM
eurjchem-2225	34	27	)	)	PUNCT
eurjchem-2225	34	28	135	135	NUM
eurjchem-2225	34	29	-	-	SYM
eurjchem-2225	34	30	144	144	NUM
eurjchem-2225	34	31	2022	2022	NUM
eurjchem-2225	34	32	–	–	PUNCT
eurjchem-2225	34	33	european	european	ADJ
eurjchem-2225	34	34	journal	journal	NOUN
eurjchem-2225	34	35	of	of	ADP
eurjchem-2225	34	36	chemistry	chemistry	NOUN
eurjchem-2225	34	37	–	–	PUNCT
eurjchem-2225	34	38	cc	cc	NOUN
eurjchem-2225	34	39	by	by	ADP
eurjchem-2225	34	40	nc	nc	PROPN
eurjchem-2225	34	41	–	–	PUNCT
eurjchem-2225	34	42	doi	doi	PROPN
eurjchem-2225	34	43	:	:	PUNCT
eurjchem-2225	34	44	10.5155	10.5155	NUM
eurjchem-2225	34	45	/	/	SYM
eurjchem-2225	34	46	eurjchem.13.2.135	eurjchem.13.2.135	NOUN
eurjchem-2225	34	47	-	-	PUNCT
eurjchem-2225	34	48	144.2225	144.2225	NUM
eurjchem-2225	34	49	table	table	NOUN
eurjchem-2225	34	50	1	1	NUM
eurjchem-2225	34	51	.	.	PUNCT
eurjchem-2225	34	52	crystal	crystal	NOUN
eurjchem-2225	34	53	data	datum	NOUN
eurjchem-2225	34	54	and	and	CCONJ
eurjchem-2225	34	55	structure	structure	NOUN
eurjchem-2225	34	56	refinement	refinement	NOUN
eurjchem-2225	34	57	for	for	ADP
eurjchem-2225	34	58	adtnt	adtnt	NOUN
eurjchem-2225	34	59	.	.	PUNCT
eurjchem-2225	35	1	ccdc	ccdc	PROPN
eurjchem-2225	35	2	number	number	NOUN
eurjchem-2225	35	3	2132239	2132239	NUM
eurjchem-2225	35	4	empirical	empirical	ADJ
eurjchem-2225	35	5	formula	formula	NOUN
eurjchem-2225	35	6	c21h20n4o2	c21h20n4o2	PROPN
eurjchem-2225	35	7	formula	formula	NOUN
eurjchem-2225	35	8	weight	weight	NOUN
eurjchem-2225	35	9	361.42	361.42	NUM
eurjchem-2225	35	10	temperature	temperature	NOUN
eurjchem-2225	35	11	(	(	PUNCT
eurjchem-2225	35	12	k	k	NOUN
eurjchem-2225	35	13	)	)	PUNCT
eurjchem-2225	35	14	293(2	293(2	NUM
eurjchem-2225	35	15	)	)	PUNCT
eurjchem-2225	35	16	crystal	crystal	NOUN
eurjchem-2225	35	17	system	system	NOUN
eurjchem-2225	35	18	monoclinic	monoclinic	ADJ
eurjchem-2225	35	19	space	space	NOUN
eurjchem-2225	35	20	group	group	NOUN
eurjchem-2225	35	21	p21	p21	PROPN
eurjchem-2225	35	22	/	/	SYM
eurjchem-2225	35	23	c	c	PROPN
eurjchem-2225	35	24	a	a	PRON
eurjchem-2225	35	25	,	,	PUNCT
eurjchem-2225	35	26	(	(	PUNCT
eurjchem-2225	35	27	å	å	NOUN
eurjchem-2225	35	28	)	)	PUNCT
eurjchem-2225	35	29	14.641(13	14.641(13	NUM
eurjchem-2225	35	30	)	)	PUNCT
eurjchem-2225	35	31	b	b	NOUN
eurjchem-2225	35	32	,	,	PUNCT
eurjchem-2225	35	33	(	(	PUNCT
eurjchem-2225	35	34	å	å	NOUN
eurjchem-2225	35	35	)	)	PUNCT
eurjchem-2225	35	36	8.653(4	8.653(4	NUM
eurjchem-2225	35	37	)	)	PUNCT
eurjchem-2225	35	38	c	c	NOUN
eurjchem-2225	35	39	,	,	PUNCT
eurjchem-2225	35	40	(	(	PUNCT
eurjchem-2225	35	41	å	å	NOUN
eurjchem-2225	35	42	)	)	PUNCT
eurjchem-2225	35	43	16.609(10	16.609(10	NUM
eurjchem-2225	35	44	)	)	PUNCT
eurjchem-2225	35	45	α	α	PROPN
eurjchem-2225	35	46	(	(	PUNCT
eurjchem-2225	35	47	°	°	PROPN
eurjchem-2225	35	48	)	)	PUNCT
eurjchem-2225	35	49	90.00	90.00	NUM
eurjchem-2225	35	50	β	β	X
eurjchem-2225	35	51	(	(	PUNCT
eurjchem-2225	35	52	°	°	PROPN
eurjchem-2225	35	53	)	)	PUNCT
eurjchem-2225	35	54	116.34(3	116.34(3	NUM
eurjchem-2225	35	55	)	)	PUNCT
eurjchem-2225	35	56	γ	γ	PROPN
eurjchem-2225	35	57	(	(	PUNCT
eurjchem-2225	35	58	°	°	PROPN
eurjchem-2225	35	59	)	)	PUNCT
eurjchem-2225	35	60	90.00	90.00	NUM
eurjchem-2225	35	61	volume	volume	NOUN
eurjchem-2225	35	62	(	(	PUNCT
eurjchem-2225	35	63	å3	å3	PROPN
eurjchem-2225	35	64	)	)	PUNCT
eurjchem-2225	35	65	1886(2	1886(2	NUM
eurjchem-2225	35	66	)	)	PUNCT
eurjchem-2225	35	67	z	z	NOUN
eurjchem-2225	35	68	4	4	NUM
eurjchem-2225	35	69	ρcalc	ρcalc	NOUN
eurjchem-2225	35	70	(	(	PUNCT
eurjchem-2225	35	71	g	g	NOUN
eurjchem-2225	35	72	/	/	SYM
eurjchem-2225	35	73	cm3	cm3	NOUN
eurjchem-2225	35	74	)	)	PUNCT
eurjchem-2225	35	75	1.273	1.273	NUM
eurjchem-2225	35	76	μ	μ	NOUN
eurjchem-2225	35	77	(	(	PUNCT
eurjchem-2225	35	78	mm-1	mm-1	NOUN
eurjchem-2225	35	79	)	)	PUNCT
eurjchem-2225	35	80	0.084	0.084	NUM
eurjchem-2225	35	81	f(000	f(000	PROPN
eurjchem-2225	35	82	)	)	PUNCT
eurjchem-2225	35	83	764.0	764.0	NUM
eurjchem-2225	35	84	crystal	crystal	NOUN
eurjchem-2225	35	85	size	size	NOUN
eurjchem-2225	35	86	(	(	PUNCT
eurjchem-2225	35	87	mm3	mm3	PROPN
eurjchem-2225	35	88	)	)	PUNCT
eurjchem-2225	35	89	0.40	0.40	NUM
eurjchem-2225	35	90	×	×	NOUN
eurjchem-2225	35	91	0.30	0.30	NUM
eurjchem-2225	35	92	×	×	NOUN
eurjchem-2225	35	93	0.20	0.20	NUM
eurjchem-2225	35	94	radiation	radiation	NOUN
eurjchem-2225	35	95	mokα	mokα	NOUN
eurjchem-2225	35	96	(	(	PUNCT
eurjchem-2225	35	97	λ	λ	X
eurjchem-2225	35	98	=	=	SYM
eurjchem-2225	35	99	0.71073	0.71073	NUM
eurjchem-2225	35	100	)	)	PUNCT
eurjchem-2225	35	101	2θ	2θ	NUM
eurjchem-2225	35	102	range	range	VERB
eurjchem-2225	35	103	for	for	ADP
eurjchem-2225	35	104	data	data	NOUN
eurjchem-2225	35	105	collection	collection	NOUN
eurjchem-2225	35	106	(	(	PUNCT
eurjchem-2225	35	107	°	°	PROPN
eurjchem-2225	35	108	)	)	PUNCT
eurjchem-2225	35	109	5.64	5.64	NUM
eurjchem-2225	35	110	to	to	ADP
eurjchem-2225	35	111	47.98	47.98	NUM
eurjchem-2225	35	112	index	index	NOUN
eurjchem-2225	35	113	ranges	range	VERB
eurjchem-2225	35	114	-16	-16	PROPN
eurjchem-2225	35	115	≤	≤	NUM
eurjchem-2225	35	116	h	h	NOUN
eurjchem-2225	35	117	≤	≤	NOUN
eurjchem-2225	35	118	16	16	NUM
eurjchem-2225	35	119	,	,	PUNCT
eurjchem-2225	35	120	-9	-9	PROPN
eurjchem-2225	35	121	≤	≤	NUM
eurjchem-2225	36	1	k	k	NOUN
eurjchem-2225	36	2	≤	≤	NUM
eurjchem-2225	36	3	9	9	NUM
eurjchem-2225	36	4	,	,	PUNCT
eurjchem-2225	36	5	-19	-19	PUNCT
eurjchem-2225	36	6	≤	≤	NUM
eurjchem-2225	36	7	l	l	NOUN
eurjchem-2225	36	8	≤	≤	NUM
eurjchem-2225	36	9	18	18	NUM
eurjchem-2225	36	10	reflections	reflection	NOUN
eurjchem-2225	36	11	collected	collect	VERB
eurjchem-2225	36	12	31296	31296	NUM
eurjchem-2225	36	13	independent	independent	ADJ
eurjchem-2225	36	14	reflections	reflection	NOUN
eurjchem-2225	36	15	2888	2888	NUM
eurjchem-2225	36	16	[	[	X
eurjchem-2225	36	17	rint	rint	X
eurjchem-2225	36	18	=	=	SYM
eurjchem-2225	36	19	0.1593	0.1593	NUM
eurjchem-2225	36	20	,	,	PUNCT
eurjchem-2225	37	1	rsigma	rsigma	ADJ
eurjchem-2225	37	2	=	=	SYM
eurjchem-2225	37	3	0.0721	0.0721	NUM
eurjchem-2225	37	4	]	]	PUNCT
eurjchem-2225	37	5	data	data	NOUN
eurjchem-2225	37	6	/	/	SYM
eurjchem-2225	37	7	restraints	restraint	NOUN
eurjchem-2225	37	8	/	/	SYM
eurjchem-2225	37	9	parameters	parameter	NOUN
eurjchem-2225	37	10	2888/0/255	2888/0/255	NUM
eurjchem-2225	37	11	goodness	goodness	NOUN
eurjchem-2225	37	12	-	-	PUNCT
eurjchem-2225	37	13	of	of	ADP
eurjchem-2225	37	14	-	-	PUNCT
eurjchem-2225	37	15	fit	fit	NOUN
eurjchem-2225	37	16	on	on	ADP
eurjchem-2225	37	17	f2	f2	PROPN
eurjchem-2225	37	18	1.092	1.092	NUM
eurjchem-2225	37	19	final	final	ADJ
eurjchem-2225	37	20	r	r	NOUN
eurjchem-2225	37	21	indexes	index	NOUN
eurjchem-2225	38	1	[	[	X
eurjchem-2225	38	2	i≥2σ	i≥2σ	X
eurjchem-2225	38	3	(	(	PUNCT
eurjchem-2225	38	4	i	i	NOUN
eurjchem-2225	38	5	)	)	PUNCT
eurjchem-2225	38	6	]	]	PUNCT
eurjchem-2225	39	1	r1	r1	PROPN
eurjchem-2225	39	2	=	=	PUNCT
eurjchem-2225	39	3	0.0963	0.0963	NUM
eurjchem-2225	39	4	,	,	PUNCT
eurjchem-2225	39	5	wr2	wr2	PROPN
eurjchem-2225	39	6	=	=	NOUN
eurjchem-2225	39	7	0.2494	0.2494	NUM
eurjchem-2225	39	8	final	final	ADJ
eurjchem-2225	39	9	r	r	NOUN
eurjchem-2225	39	10	indexes	index	NOUN
eurjchem-2225	39	11	[	[	X
eurjchem-2225	39	12	all	all	DET
eurjchem-2225	39	13	data	datum	NOUN
eurjchem-2225	39	14	]	]	PUNCT
eurjchem-2225	39	15	r1	r1	NOUN
eurjchem-2225	39	16	=	=	PUNCT
eurjchem-2225	39	17	0.1297	0.1297	NUM
eurjchem-2225	39	18	,	,	PUNCT
eurjchem-2225	39	19	wr2	wr2	PROPN
eurjchem-2225	39	20	=	=	PROPN
eurjchem-2225	39	21	0.2697	0.2697	NUM
eurjchem-2225	39	22	largest	large	ADJ
eurjchem-2225	39	23	diff	diff	NOUN
eurjchem-2225	39	24	.	.	PUNCT
eurjchem-2225	39	25	peak	peak	PROPN
eurjchem-2225	39	26	/	/	SYM
eurjchem-2225	39	27	hole	hole	NOUN
eurjchem-2225	39	28	(	(	PUNCT
eurjchem-2225	39	29	e.å-3	e.å-3	ADJ
eurjchem-2225	39	30	)	)	PUNCT
eurjchem-2225	39	31	0.34/-0.26	0.34/-0.26	NOUN
eurjchem-2225	39	32	scheme	scheme	NOUN
eurjchem-2225	39	33	1	1	NUM
eurjchem-2225	39	34	.	.	PUNCT
eurjchem-2225	39	35	synthesis	synthesis	NOUN
eurjchem-2225	39	36	of	of	ADP
eurjchem-2225	39	37	2	2	NUM
eurjchem-2225	39	38	-	-	PUNCT
eurjchem-2225	39	39	amino-4-(2,5	amino-4-(2,5	NOUN
eurjchem-2225	39	40	-	-	PUNCT
eurjchem-2225	39	41	dimethoxyphenyl)-4a,5,6,7	dimethoxyphenyl)-4a,5,6,7	NOUN
eurjchem-2225	39	42	-	-	PUNCT
eurjchem-2225	39	43	tetrahydronaphthalene-1,3,3(4h)-tricarbonitrile	tetrahydronaphthalene-1,3,3(4h)-tricarbonitrile	ADJ
eurjchem-2225	39	44	(	(	PUNCT
eurjchem-2225	39	45	adtnt	adtnt	NOUN
eurjchem-2225	39	46	)	)	PUNCT
eurjchem-2225	39	47	.	.	PUNCT
eurjchem-2225	40	1	lanosterol	lanosterol	PROPN
eurjchem-2225	40	2	14α	14α	NUM
eurjchem-2225	40	3	-	-	PUNCT
eurjchem-2225	40	4	demethylase	demethylase	NOUN
eurjchem-2225	40	5	[	[	X
eurjchem-2225	40	6	26	26	NUM
eurjchem-2225	40	7	]	]	ADJ
eurjchem-2225	40	8	enzyme	enzyme	NOUN
eurjchem-2225	40	9	controls	control	VERB
eurjchem-2225	40	10	the	the	DET
eurjchem-2225	40	11	production	production	NOUN
eurjchem-2225	40	12	of	of	ADP
eurjchem-2225	40	13	ergosterol	ergosterol	NOUN
eurjchem-2225	40	14	and	and	CCONJ
eurjchem-2225	40	15	is	be	AUX
eurjchem-2225	40	16	most	most	ADV
eurjchem-2225	40	17	important	important	ADJ
eurjchem-2225	40	18	for	for	ADP
eurjchem-2225	40	19	the	the	DET
eurjchem-2225	40	20	fungal	fungal	ADJ
eurjchem-2225	40	21	growth	growth	NOUN
eurjchem-2225	40	22	and	and	CCONJ
eurjchem-2225	40	23	survival	survival	NOUN
eurjchem-2225	40	24	[	[	X
eurjchem-2225	40	25	27	27	NUM
eurjchem-2225	40	26	]	]	PUNCT
eurjchem-2225	40	27	.	.	PUNCT
eurjchem-2225	41	1	thus	thus	ADV
eurjchem-2225	41	2	,	,	PUNCT
eurjchem-2225	41	3	lanosterol	lanosterol	VERB
eurjchem-2225	41	4	14α	14α	NUM
eurjchem-2225	41	5	-	-	PUNCT
eurjchem-2225	41	6	demethylase	demethylase	NOUN
eurjchem-2225	41	7	(	(	PUNCT
eurjchem-2225	41	8	pdb	pdb	PROPN
eurjchem-2225	41	9	i	i	PROPN
eurjchem-2225	41	10	d	d	PROPN
eurjchem-2225	41	11	:	:	PUNCT
eurjchem-2225	41	12	1ea1	1ea1	NUM
eurjchem-2225	41	13	)	)	PUNCT
eurjchem-2225	41	14	has	have	AUX
eurjchem-2225	41	15	been	be	AUX
eurjchem-2225	41	16	chosen	choose	VERB
eurjchem-2225	41	17	as	as	ADP
eurjchem-2225	41	18	an	an	DET
eurjchem-2225	41	19	antifungal	antifungal	ADJ
eurjchem-2225	41	20	agent	agent	NOUN
eurjchem-2225	41	21	target	target	NOUN
eurjchem-2225	41	22	.	.	PUNCT
eurjchem-2225	42	1	in	in	ADP
eurjchem-2225	42	2	addition	addition	NOUN
eurjchem-2225	42	3	,	,	PUNCT
eurjchem-2225	42	4	the	the	DET
eurjchem-2225	42	5	docking	docking	NOUN
eurjchem-2225	42	6	results	result	NOUN
eurjchem-2225	42	7	of	of	ADP
eurjchem-2225	42	8	the	the	DET
eurjchem-2225	42	9	adtnt	adtnt	NOUN
eurjchem-2225	42	10	have	have	AUX
eurjchem-2225	42	11	been	be	AUX
eurjchem-2225	42	12	compared	compare	VERB
eurjchem-2225	42	13	with	with	ADP
eurjchem-2225	42	14	those	those	PRON
eurjchem-2225	42	15	of	of	ADP
eurjchem-2225	42	16	the	the	DET
eurjchem-2225	42	17	conventional	conventional	ADJ
eurjchem-2225	42	18	medicines	medicine	NOUN
eurjchem-2225	42	19	,	,	PUNCT
eurjchem-2225	42	20	ciprofloxacin	ciprofloxacin	PROPN
eurjchem-2225	42	21	(	(	PUNCT
eurjchem-2225	42	22	bacteria	bacteria	NOUN
eurjchem-2225	42	23	)	)	PUNCT
eurjchem-2225	42	24	and	and	CCONJ
eurjchem-2225	42	25	fluconazole	fluconazole	NOUN
eurjchem-2225	42	26	(	(	PUNCT
eurjchem-2225	42	27	fungi	fungi	PROPN
eurjchem-2225	42	28	)	)	PUNCT
eurjchem-2225	42	29	.	.	PUNCT
eurjchem-2225	43	1	2	2	X
eurjchem-2225	43	2	.	.	X
eurjchem-2225	43	3	experimental	experimental	ADJ
eurjchem-2225	43	4	2.1	2.1	NUM
eurjchem-2225	43	5	.	.	PUNCT
eurjchem-2225	44	1	synthesis	synthesis	VERB
eurjchem-2225	44	2	a	a	DET
eurjchem-2225	44	3	three	three	NUM
eurjchem-2225	44	4	component	component	NOUN
eurjchem-2225	44	5	reaction	reaction	NOUN
eurjchem-2225	44	6	of	of	ADP
eurjchem-2225	44	7	2,5	2,5	NUM
eurjchem-2225	44	8	-	-	PUNCT
eurjchem-2225	44	9	dimethoxy	dimethoxy	ADJ
eurjchem-2225	44	10	benzaldehyde	benzaldehyde	NOUN
eurjchem-2225	44	11	(	(	PUNCT
eurjchem-2225	44	12	1	1	NUM
eurjchem-2225	44	13	)	)	PUNCT
eurjchem-2225	44	14	(	(	PUNCT
eurjchem-2225	44	15	0.106	0.106	NUM
eurjchem-2225	44	16	g	g	NOUN
eurjchem-2225	44	17	)	)	PUNCT
eurjchem-2225	44	18	,	,	PUNCT
eurjchem-2225	44	19	cyclohexanone	cyclohexanone	NOUN
eurjchem-2225	44	20	(	(	PUNCT
eurjchem-2225	44	21	2	2	NUM
eurjchem-2225	44	22	)	)	PUNCT
eurjchem-2225	44	23	(	(	PUNCT
eurjchem-2225	44	24	0.098	0.098	NUM
eurjchem-2225	44	25	g	g	NOUN
eurjchem-2225	44	26	)	)	PUNCT
eurjchem-2225	44	27	and	and	CCONJ
eurjchem-2225	44	28	malononitrile	malononitrile	NOUN
eurjchem-2225	44	29	(	(	PUNCT
eurjchem-2225	44	30	3	3	NUM
eurjchem-2225	44	31	)	)	PUNCT
eurjchem-2225	44	32	(	(	PUNCT
eurjchem-2225	44	33	0.132	0.132	NUM
eurjchem-2225	44	34	g	g	NOUN
eurjchem-2225	44	35	)	)	PUNCT
eurjchem-2225	44	36	was	be	AUX
eurjchem-2225	44	37	heated	heat	VERB
eurjchem-2225	44	38	at	at	ADP
eurjchem-2225	44	39	50	50	NUM
eurjchem-2225	44	40	°	°	NOUN
eurjchem-2225	44	41	c	c	NOUN
eurjchem-2225	44	42	in	in	ADP
eurjchem-2225	44	43	choline	choline	NOUN
eurjchem-2225	44	44	chloride	chloride	NOUN
eurjchem-2225	44	45	:	:	PUNCT
eurjchem-2225	44	46	urea	urea	NOUN
eurjchem-2225	44	47	deep	deep	ADJ
eurjchem-2225	44	48	eutectic	eutectic	ADJ
eurjchem-2225	44	49	solvent	solvent	NOUN
eurjchem-2225	44	50	(	(	PUNCT
eurjchem-2225	44	51	chcl	chcl	ADJ
eurjchem-2225	44	52	:	:	PUNCT
eurjchem-2225	44	53	urea	urea	PROPN
eurjchem-2225	44	54	des	des	PROPN
eurjchem-2225	44	55	)	)	PUNCT
eurjchem-2225	44	56	(	(	PUNCT
eurjchem-2225	44	57	0.5	0.5	NUM
eurjchem-2225	44	58	ml	ml	NOUN
eurjchem-2225	44	59	)	)	PUNCT
eurjchem-2225	44	60	until	until	ADP
eurjchem-2225	44	61	the	the	DET
eurjchem-2225	44	62	completion	completion	NOUN
eurjchem-2225	44	63	of	of	ADP
eurjchem-2225	44	64	the	the	DET
eurjchem-2225	44	65	reaction	reaction	NOUN
eurjchem-2225	44	66	,	,	PUNCT
eurjchem-2225	44	67	tested	test	VERB
eurjchem-2225	44	68	by	by	ADP
eurjchem-2225	44	69	thin	thin	ADJ
eurjchem-2225	44	70	-	-	PUNCT
eurjchem-2225	44	71	layer	layer	NOUN
eurjchem-2225	44	72	chromatography	chromatography	NOUN
eurjchem-2225	44	73	(	(	PUNCT
eurjchem-2225	44	74	tlc	tlc	NOUN
eurjchem-2225	44	75	)	)	PUNCT
eurjchem-2225	45	1	[	[	X
eurjchem-2225	45	2	28	28	NUM
eurjchem-2225	45	3	]	]	PUNCT
eurjchem-2225	45	4	.	.	PUNCT
eurjchem-2225	46	1	after	after	ADP
eurjchem-2225	46	2	completion	completion	NOUN
eurjchem-2225	46	3	of	of	ADP
eurjchem-2225	46	4	the	the	DET
eurjchem-2225	46	5	reaction	reaction	NOUN
eurjchem-2225	46	6	,	,	PUNCT
eurjchem-2225	46	7	5	5	NUM
eurjchem-2225	46	8	ml	ml	NOUN
eurjchem-2225	46	9	water	water	NOUN
eurjchem-2225	46	10	was	be	AUX
eurjchem-2225	46	11	added	add	VERB
eurjchem-2225	46	12	to	to	ADP
eurjchem-2225	46	13	the	the	DET
eurjchem-2225	46	14	crude	crude	ADJ
eurjchem-2225	46	15	precipitate	precipitate	NOUN
eurjchem-2225	46	16	and	and	CCONJ
eurjchem-2225	46	17	the	the	DET
eurjchem-2225	46	18	product	product	NOUN
eurjchem-2225	46	19	was	be	AUX
eurjchem-2225	46	20	filtered	filter	VERB
eurjchem-2225	46	21	and	and	CCONJ
eurjchem-2225	46	22	recrystallized	recrystallize	VERB
eurjchem-2225	46	23	from	from	ADP
eurjchem-2225	46	24	hot	hot	ADJ
eurjchem-2225	46	25	ethanol	ethanol	NOUN
eurjchem-2225	46	26	to	to	PART
eurjchem-2225	46	27	have	have	VERB
eurjchem-2225	46	28	pure	pure	ADJ
eurjchem-2225	46	29	ortho	ortho	PROPN
eurjchem-2225	46	30	-	-	PUNCT
eurjchem-2225	46	31	aminocarbonitrile	aminocarbonitrile	NOUN
eurjchem-2225	46	32	derivative	derivative	ADJ
eurjchem-2225	46	33	4	4	NUM
eurjchem-2225	46	34	.	.	PUNCT
eurjchem-2225	47	1	the	the	DET
eurjchem-2225	47	2	schematic	schematic	ADJ
eurjchem-2225	47	3	diagram	diagram	NOUN
eurjchem-2225	47	4	of	of	ADP
eurjchem-2225	47	5	the	the	DET
eurjchem-2225	47	6	synthesized	synthesize	VERB
eurjchem-2225	47	7	compound	compound	NOUN
eurjchem-2225	47	8	is	be	AUX
eurjchem-2225	47	9	shown	show	VERB
eurjchem-2225	47	10	in	in	ADP
eurjchem-2225	47	11	scheme	scheme	NOUN
eurjchem-2225	47	12	1	1	NUM
eurjchem-2225	47	13	.	.	NOUN
eurjchem-2225	47	14	2	2	NUM
eurjchem-2225	47	15	-	-	PUNCT
eurjchem-2225	47	16	amino4-(2	amino4-(2	NOUN
eurjchem-2225	47	17	,	,	PUNCT
eurjchem-2225	47	18	5	5	NUM
eurjchem-2225	47	19	-	-	PUNCT
eurjchem-2225	47	20	dimethoxyphenyl)-4a	dimethoxyphenyl)-4a	NOUN
eurjchem-2225	47	21	,	,	PUNCT
eurjchem-2225	47	22	5	5	NUM
eurjchem-2225	47	23	,	,	PUNCT
eurjchem-2225	47	24	6	6	NUM
eurjchem-2225	47	25	,	,	PUNCT
eurjchem-2225	47	26	7	7	NUM
eurjchem-2225	47	27	-	-	SYM
eurjchem-2225	47	28	tetrahydronaphthalene-1	tetrahydronaphthalene-1	NUM
eurjchem-2225	47	29	,	,	PUNCT
eurjchem-2225	47	30	3	3	NUM
eurjchem-2225	47	31	,	,	PUNCT
eurjchem-2225	47	32	3(4h)-tricarbonitrile	3(4h)-tricarbonitrile	NUM
eurjchem-2225	47	33	(	(	PUNCT
eurjchem-2225	47	34	adtnt	adtnt	NOUN
eurjchem-2225	47	35	):	):	PUNCT
eurjchem-2225	47	36	yield	yield	NOUN
eurjchem-2225	47	37	:	:	PUNCT
eurjchem-2225	47	38	85	85	NUM
eurjchem-2225	47	39	%	%	NOUN
eurjchem-2225	47	40	.	.	PUNCT
eurjchem-2225	48	1	time	time	NOUN
eurjchem-2225	48	2	:	:	PUNCT
eurjchem-2225	48	3	20	20	NUM
eurjchem-2225	48	4	min	min	NOUN
eurjchem-2225	48	5	.	.	PROPN
eurjchem-2225	48	6	color	color	NOUN
eurjchem-2225	48	7	:	:	PUNCT
eurjchem-2225	48	8	yellow	yellow	ADJ
eurjchem-2225	48	9	.	.	PUNCT
eurjchem-2225	49	1	m.p	m.p	PROPN
eurjchem-2225	49	2	.	.	PROPN
eurjchem-2225	49	3	:	:	PUNCT
eurjchem-2225	50	1	218	218	NUM
eurjchem-2225	50	2	-	-	SYM
eurjchem-2225	50	3	220	220	NUM
eurjchem-2225	50	4	°	°	NOUN
eurjchem-2225	50	5	c	c	NOUN
eurjchem-2225	50	6	.	.	PUNCT
eurjchem-2225	51	1	ft	ft	PROPN
eurjchem-2225	51	2	-	-	PUNCT
eurjchem-2225	51	3	ir	ir	PROPN
eurjchem-2225	51	4	(	(	PUNCT
eurjchem-2225	51	5	kbr	kbr	PROPN
eurjchem-2225	51	6	,	,	PUNCT
eurjchem-2225	51	7	ν	ν	PROPN
eurjchem-2225	51	8	,	,	PUNCT
eurjchem-2225	51	9	cm-1	cm-1	NUM
eurjchem-2225	51	10	):	):	PUNCT
eurjchem-2225	51	11	714	714	NUM
eurjchem-2225	51	12	,	,	PUNCT
eurjchem-2225	51	13	806	806	NUM
eurjchem-2225	51	14	,	,	PUNCT
eurjchem-2225	51	15	1029	1029	NUM
eurjchem-2225	51	16	,	,	PUNCT
eurjchem-2225	51	17	1213	1213	NUM
eurjchem-2225	51	18	,	,	PUNCT
eurjchem-2225	51	19	1278	1278	NUM
eurjchem-2225	51	20	,	,	PUNCT
eurjchem-2225	51	21	1459	1459	NUM
eurjchem-2225	51	22	,	,	PUNCT
eurjchem-2225	51	23	1506	1506	NUM
eurjchem-2225	51	24	,	,	PUNCT
eurjchem-2225	51	25	1643	1643	NUM
eurjchem-2225	51	26	,	,	PUNCT
eurjchem-2225	51	27	1700	1700	NUM
eurjchem-2225	51	28	,	,	PUNCT
eurjchem-2225	51	29	2207	2207	NUM
eurjchem-2225	51	30	,	,	PUNCT
eurjchem-2225	51	31	2322	2322	NUM
eurjchem-2225	51	32	,	,	PUNCT
eurjchem-2225	51	33	2360	2360	NUM
eurjchem-2225	51	34	,	,	PUNCT
eurjchem-2225	51	35	2838	2838	NUM
eurjchem-2225	51	36	,	,	PUNCT
eurjchem-2225	51	37	2935	2935	NUM
eurjchem-2225	51	38	,	,	PUNCT
eurjchem-2225	51	39	3122	3122	NUM
eurjchem-2225	51	40	,	,	PUNCT
eurjchem-2225	51	41	3329	3329	NUM
eurjchem-2225	51	42	,	,	PUNCT
eurjchem-2225	51	43	3434	3434	NUM
eurjchem-2225	51	44	,	,	PUNCT
eurjchem-2225	51	45	3447	3447	NUM
eurjchem-2225	51	46	.	.	PUNCT
eurjchem-2225	52	1	1h	1h	NUM
eurjchem-2225	52	2	nmr	nmr	NOUN
eurjchem-2225	52	3	(	(	PUNCT
eurjchem-2225	52	4	400	400	NUM
eurjchem-2225	52	5	mhz	mhz	NOUN
eurjchem-2225	52	6	,	,	PUNCT
eurjchem-2225	52	7	dmsod6	dmsod6	PROPN
eurjchem-2225	52	8	,	,	PUNCT
eurjchem-2225	52	9	δ	δ	PROPN
eurjchem-2225	52	10	,	,	PUNCT
eurjchem-2225	52	11	ppm	ppm	NOUN
eurjchem-2225	52	12	):	):	PUNCT
eurjchem-2225	52	13	0.83	0.83	NUM
eurjchem-2225	52	14	(	(	PUNCT
eurjchem-2225	52	15	1h	1h	NUM
eurjchem-2225	52	16	,	,	PUNCT
eurjchem-2225	52	17	m	m	PROPN
eurjchem-2225	52	18	,	,	PUNCT
eurjchem-2225	52	19	ch2	ch2	PROPN
eurjchem-2225	52	20	)	)	PUNCT
eurjchem-2225	52	21	,	,	PUNCT
eurjchem-2225	52	22	1.35	1.35	NUM
eurjchem-2225	52	23	(	(	PUNCT
eurjchem-2225	52	24	1h	1h	NUM
eurjchem-2225	52	25	,	,	PUNCT
eurjchem-2225	52	26	m	m	PROPN
eurjchem-2225	52	27	,	,	PUNCT
eurjchem-2225	52	28	ch2	ch2	PROPN
eurjchem-2225	52	29	)	)	PUNCT
eurjchem-2225	52	30	,	,	PUNCT
eurjchem-2225	52	31	1.65	1.65	NUM
eurjchem-2225	52	32	-	-	SYM
eurjchem-2225	52	33	1.55	1.55	NUM
eurjchem-2225	52	34	(	(	PUNCT
eurjchem-2225	52	35	2h	2h	NUM
eurjchem-2225	52	36	,	,	PUNCT
eurjchem-2225	52	37	m	m	PROPN
eurjchem-2225	52	38	,	,	PUNCT
eurjchem-2225	52	39	ch2	ch2	PROPN
eurjchem-2225	52	40	)	)	PUNCT
eurjchem-2225	52	41	,	,	PUNCT
eurjchem-2225	52	42	2.04	2.04	NUM
eurjchem-2225	52	43	-	-	SYM
eurjchem-2225	52	44	2.03	2.03	NUM
eurjchem-2225	52	45	(	(	PUNCT
eurjchem-2225	52	46	1h	1h	NUM
eurjchem-2225	52	47	,	,	PUNCT
eurjchem-2225	52	48	d	d	PROPN
eurjchem-2225	52	49	,	,	PUNCT
eurjchem-2225	52	50	ch2	ch2	PROPN
eurjchem-2225	52	51	)	)	PUNCT
eurjchem-2225	52	52	,	,	PUNCT
eurjchem-2225	52	53	2.15	2.15	NUM
eurjchem-2225	52	54	-	-	SYM
eurjchem-2225	52	55	2.11	2.11	NUM
eurjchem-2225	52	56	(	(	PUNCT
eurjchem-2225	52	57	1h	1h	NUM
eurjchem-2225	52	58	,	,	PUNCT
eurjchem-2225	52	59	d	d	PROPN
eurjchem-2225	52	60	,	,	PUNCT
eurjchem-2225	52	61	ch2	ch2	PROPN
eurjchem-2225	52	62	)	)	PUNCT
eurjchem-2225	52	63	,	,	PUNCT
eurjchem-2225	52	64	2.59	2.59	NUM
eurjchem-2225	52	65	(	(	PUNCT
eurjchem-2225	52	66	1h	1h	NUM
eurjchem-2225	52	67	,	,	PUNCT
eurjchem-2225	52	68	d	d	PROPN
eurjchem-2225	52	69	,	,	PUNCT
eurjchem-2225	52	70	ch2	ch2	PROPN
eurjchem-2225	52	71	)	)	PUNCT
eurjchem-2225	52	72	,	,	PUNCT
eurjchem-2225	52	73	3.65	3.65	NUM
eurjchem-2225	52	74	(	(	PUNCT
eurjchem-2225	52	75	3h	3h	NUM
eurjchem-2225	52	76	,	,	PUNCT
eurjchem-2225	52	77	s	s	X
eurjchem-2225	52	78	,	,	PUNCT
eurjchem-2225	52	79	-och3	-och3	ADJ
eurjchem-2225	52	80	)	)	PUNCT
eurjchem-2225	52	81	,	,	PUNCT
eurjchem-2225	52	82	3.69	3.69	NUM
eurjchem-2225	52	83	(	(	PUNCT
eurjchem-2225	52	84	3h	3h	NUM
eurjchem-2225	52	85	,	,	PUNCT
eurjchem-2225	52	86	s	s	X
eurjchem-2225	52	87	,	,	PUNCT
eurjchem-2225	52	88	och3	och3	ADJ
eurjchem-2225	52	89	)	)	PUNCT
eurjchem-2225	52	90	,	,	PUNCT
eurjchem-2225	52	91	3.83	3.83	NUM
eurjchem-2225	52	92	(	(	PUNCT
eurjchem-2225	52	93	1h	1h	NUM
eurjchem-2225	52	94	,	,	PUNCT
eurjchem-2225	52	95	m	m	PROPN
eurjchem-2225	52	96	,	,	PUNCT
eurjchem-2225	52	97	methine	methine	ADJ
eurjchem-2225	52	98	)	)	PUNCT
eurjchem-2225	52	99	,	,	PUNCT
eurjchem-2225	52	100	5.77	5.77	NUM
eurjchem-2225	52	101	(	(	PUNCT
eurjchem-2225	52	102	1h	1h	NUM
eurjchem-2225	52	103	,	,	PUNCT
eurjchem-2225	52	104	s	s	X
eurjchem-2225	52	105	,	,	PUNCT
eurjchem-2225	52	106	olefinic	olefinic	ADJ
eurjchem-2225	52	107	)	)	PUNCT
eurjchem-2225	52	108	,	,	PUNCT
eurjchem-2225	52	109	6.22	6.22	NUM
eurjchem-2225	52	110	(	(	PUNCT
eurjchem-2225	52	111	2h	2h	NUM
eurjchem-2225	52	112	,	,	PUNCT
eurjchem-2225	52	113	s	s	X
eurjchem-2225	52	114	,	,	PUNCT
eurjchem-2225	52	115	-nh2	-nh2	PROPN
eurjchem-2225	52	116	)	)	PUNCT
eurjchem-2225	52	117	,	,	PUNCT
eurjchem-2225	52	118	6.79	6.79	NUM
eurjchem-2225	52	119	(	(	PUNCT
eurjchem-2225	52	120	1h	1h	NUM
eurjchem-2225	52	121	,	,	PUNCT
eurjchem-2225	52	122	d	d	PROPN
eurjchem-2225	52	123	,	,	PUNCT
eurjchem-2225	52	124	ar	ar	NOUN
eurjchem-2225	52	125	-	-	NOUN
eurjchem-2225	52	126	h	h	NOUN
eurjchem-2225	52	127	)	)	PUNCT
eurjchem-2225	52	128	,	,	PUNCT
eurjchem-2225	52	129	6.83	6.83	NUM
eurjchem-2225	52	130	(	(	PUNCT
eurjchem-2225	52	131	1h	1h	NUM
eurjchem-2225	52	132	,	,	PUNCT
eurjchem-2225	52	133	d	d	PROPN
eurjchem-2225	52	134	,	,	PUNCT
eurjchem-2225	52	135	ar	ar	NOUN
eurjchem-2225	52	136	-	-	NOUN
eurjchem-2225	52	137	h	h	NOUN
eurjchem-2225	52	138	)	)	PUNCT
eurjchem-2225	52	139	,	,	PUNCT
eurjchem-2225	52	140	6.94	6.94	NUM
eurjchem-2225	52	141	-	-	SYM
eurjchem-2225	52	142	6.96	6.96	NUM
eurjchem-2225	52	143	(	(	PUNCT
eurjchem-2225	52	144	1h	1h	NUM
eurjchem-2225	52	145	,	,	PUNCT
eurjchem-2225	52	146	d	d	PROPN
eurjchem-2225	52	147	,	,	PUNCT
eurjchem-2225	52	148	ar	ar	NOUN
eurjchem-2225	52	149	-	-	NOUN
eurjchem-2225	52	150	h	h	NOUN
eurjchem-2225	52	151	)	)	PUNCT
eurjchem-2225	52	152	.	.	PUNCT
eurjchem-2225	53	1	2.2	2.2	NUM
eurjchem-2225	53	2	.	.	PUNCT
eurjchem-2225	54	1	x	x	X
eurjchem-2225	54	2	-	-	PUNCT
eurjchem-2225	54	3	ray	ray	NOUN
eurjchem-2225	54	4	structure	structure	NOUN
eurjchem-2225	54	5	determination	determination	NOUN
eurjchem-2225	54	6	a	a	DET
eurjchem-2225	54	7	single	single	ADJ
eurjchem-2225	54	8	-	-	PUNCT
eurjchem-2225	54	9	crystal	crystal	NOUN
eurjchem-2225	54	10	x	x	ADJ
eurjchem-2225	54	11	-	-	NOUN
eurjchem-2225	54	12	ray	ray	NOUN
eurjchem-2225	54	13	diffraction	diffraction	NOUN
eurjchem-2225	54	14	experiment	experiment	NOUN
eurjchem-2225	54	15	for	for	ADP
eurjchem-2225	54	16	the	the	DET
eurjchem-2225	54	17	structure	structure	NOUN
eurjchem-2225	54	18	elucidation	elucidation	NOUN
eurjchem-2225	54	19	of	of	ADP
eurjchem-2225	54	20	adtnt	adtnt	NOUN
eurjchem-2225	54	21	has	have	AUX
eurjchem-2225	54	22	been	be	AUX
eurjchem-2225	54	23	performed	perform	VERB
eurjchem-2225	54	24	on	on	ADP
eurjchem-2225	54	25	a	a	DET
eurjchem-2225	54	26	bruker	bruker	NOUN
eurjchem-2225	54	27	d8	d8	PROPN
eurjchem-2225	54	28	venture	venture	NOUN
eurjchem-2225	54	29	diffractometer	diffractometer	NOUN
eurjchem-2225	54	30	using	use	VERB
eurjchem-2225	54	31	mokα	mokα	ADJ
eurjchem-2225	54	32	radiation	radiation	NOUN
eurjchem-2225	54	33	(	(	PUNCT
eurjchem-2225	54	34	λ	λ	X
eurjchem-2225	54	35	=	=	SYM
eurjchem-2225	54	36	0.71073	0.71073	NUM
eurjchem-2225	54	37	å	å	NOUN
eurjchem-2225	54	38	)	)	PUNCT
eurjchem-2225	54	39	.	.	PUNCT
eurjchem-2225	55	1	the	the	DET
eurjchem-2225	55	2	intensities	intensity	NOUN
eurjchem-2225	55	3	were	be	AUX
eurjchem-2225	55	4	recorded	record	VERB
eurjchem-2225	55	5	in	in	ADP
eurjchem-2225	55	6	ɸ	ɸ	PROPN
eurjchem-2225	55	7	and	and	CCONJ
eurjchem-2225	55	8	ω	ω	VERB
eurjchem-2225	55	9	-	-	ADJ
eurjchem-2225	55	10	scan	scan	ADJ
eurjchem-2225	55	11	mode	mode	NOUN
eurjchem-2225	55	12	over	over	ADP
eurjchem-2225	55	13	a	a	DET
eurjchem-2225	55	14	range	range	NOUN
eurjchem-2225	55	15	of	of	ADP
eurjchem-2225	55	16	diffraction	diffraction	NOUN
eurjchem-2225	55	17	angles	angle	NOUN
eurjchem-2225	55	18	(	(	PUNCT
eurjchem-2225	55	19	2.82	2.82	NUM
eurjchem-2225	55	20	-	-	SYM
eurjchem-2225	55	21	23.99	23.99	NUM
eurjchem-2225	55	22	°	°	NUM
eurjchem-2225	55	23	)	)	PUNCT
eurjchem-2225	55	24	.	.	PUNCT
eurjchem-2225	56	1	the	the	DET
eurjchem-2225	56	2	reflection	reflection	NOUN
eurjchem-2225	56	3	data	datum	NOUN
eurjchem-2225	56	4	were	be	AUX
eurjchem-2225	56	5	treated	treat	VERB
eurjchem-2225	56	6	by	by	ADP
eurjchem-2225	56	7	using	use	VERB
eurjchem-2225	56	8	the	the	DET
eurjchem-2225	56	9	standard	standard	ADJ
eurjchem-2225	56	10	criteria	criterion	NOUN
eurjchem-2225	56	11	to	to	PART
eurjchem-2225	56	12	obtain	obtain	VERB
eurjchem-2225	56	13	1973	1973	NUM
eurjchem-2225	56	14	as	as	ADP
eurjchem-2225	56	15	the	the	DET
eurjchem-2225	56	16	observed	observed	ADJ
eurjchem-2225	56	17	reflections	reflection	NOUN
eurjchem-2225	56	18	and	and	CCONJ
eurjchem-2225	56	19	the	the	DET
eurjchem-2225	56	20	same	same	ADJ
eurjchem-2225	56	21	were	be	AUX
eurjchem-2225	56	22	corrected	correct	VERB
eurjchem-2225	56	23	for	for	ADP
eurjchem-2225	56	24	various	various	ADJ
eurjchem-2225	56	25	factors	factor	NOUN
eurjchem-2225	56	26	.	.	PUNCT
eurjchem-2225	57	1	the	the	DET
eurjchem-2225	57	2	structure	structure	NOUN
eurjchem-2225	57	3	has	have	AUX
eurjchem-2225	57	4	been	be	AUX
eurjchem-2225	57	5	solved	solve	VERB
eurjchem-2225	57	6	by	by	ADP
eurjchem-2225	57	7	direct	direct	ADJ
eurjchem-2225	57	8	methods	method	NOUN
eurjchem-2225	57	9	using	use	VERB
eurjchem-2225	57	10	shelxs97	shelxs97	NOUN
eurjchem-2225	58	1	[	[	X
eurjchem-2225	58	2	29	29	NUM
eurjchem-2225	58	3	]	]	PUNCT
eurjchem-2225	58	4	and	and	CCONJ
eurjchem-2225	58	5	refined	refine	VERB
eurjchem-2225	58	6	anisotropically	anisotropically	ADV
eurjchem-2225	58	7	by	by	ADP
eurjchem-2225	58	8	full	full	ADJ
eurjchem-2225	58	9	-	-	PUNCT
eurjchem-2225	58	10	matrix	matrix	NOUN
eurjchem-2225	58	11	least	least	ADJ
eurjchem-2225	58	12	-	-	PUNCT
eurjchem-2225	58	13	squares	square	NOUN
eurjchem-2225	58	14	using	use	VERB
eurjchem-2225	58	15	shelxl97	shelxl97	NOUN
eurjchem-2225	59	1	[	[	X
eurjchem-2225	59	2	30	30	NUM
eurjchem-2225	59	3	]	]	PUNCT
eurjchem-2225	59	4	.	.	PUNCT
eurjchem-2225	60	1	all	all	DET
eurjchem-2225	60	2	non	non	ADJ
eurjchem-2225	60	3	-	-	ADJ
eurjchem-2225	60	4	h	h	ADJ
eurjchem-2225	60	5	atoms	atom	NOUN
eurjchem-2225	60	6	were	be	AUX
eurjchem-2225	60	7	refined	refine	VERB
eurjchem-2225	60	8	anisotropically	anisotropically	ADV
eurjchem-2225	60	9	and	and	CCONJ
eurjchem-2225	60	10	the	the	DET
eurjchem-2225	60	11	final	final	ADJ
eurjchem-2225	60	12	refinement	refinement	NOUN
eurjchem-2225	60	13	cycle	cycle	NOUN
eurjchem-2225	60	14	yielded	yield	VERB
eurjchem-2225	60	15	a	a	DET
eurjchem-2225	60	16	final	final	ADJ
eurjchem-2225	60	17	r	r	NOUN
eurjchem-2225	60	18	=	=	PUNCT
eurjchem-2225	60	19	0.0963	0.0963	NUM
eurjchem-2225	60	20	and	and	CCONJ
eurjchem-2225	60	21	wr(f2	wr(f2	NOUN
eurjchem-2225	60	22	)	)	PUNCT
eurjchem-2225	60	23	=	=	NUM
eurjchem-2225	60	24	0.2494	0.2494	NUM
eurjchem-2225	60	25	for	for	ADP
eurjchem-2225	60	26	1973	1973	NUM
eurjchem-2225	60	27	observed	observed	ADJ
eurjchem-2225	60	28	reflections	reflection	NOUN
eurjchem-2225	60	29	.	.	PUNCT
eurjchem-2225	61	1	the	the	DET
eurjchem-2225	61	2	atomic	atomic	ADJ
eurjchem-2225	61	3	scattering	scattering	NOUN
eurjchem-2225	61	4	coefficients	coefficient	NOUN
eurjchem-2225	61	5	were	be	AUX
eurjchem-2225	61	6	derived	derive	VERB
eurjchem-2225	61	7	from	from	ADP
eurjchem-2225	61	8	the	the	DET
eurjchem-2225	61	9	international	international	ADJ
eurjchem-2225	61	10	tables	table	NOUN
eurjchem-2225	61	11	for	for	ADP
eurjchem-2225	61	12	x	x	NOUN
eurjchem-2225	61	13	-	-	NOUN
eurjchem-2225	61	14	ray	ray	NOUN
eurjchem-2225	61	15	crystallography	crystallography	NOUN
eurjchem-2225	61	16	(	(	PUNCT
eurjchem-2225	61	17	1992	1992	NUM
eurjchem-2225	61	18	,	,	PUNCT
eurjchem-2225	61	19	vol	vol	NOUN
eurjchem-2225	61	20	.	.	PUNCT
eurjchem-2225	62	1	c	c	X
eurjchem-2225	62	2	,	,	PUNCT
eurjchem-2225	62	3	tables	table	NOUN
eurjchem-2225	62	4	4.2.6.8	4.2.6.8	NUM
eurjchem-2225	62	5	and	and	CCONJ
eurjchem-2225	62	6	6.1.1.4	6.1.1.4	NUM
eurjchem-2225	62	7	)	)	PUNCT
eurjchem-2225	63	1	[	[	X
eurjchem-2225	63	2	31	31	NUM
eurjchem-2225	63	3	]	]	PUNCT
eurjchem-2225	63	4	.	.	PUNCT
eurjchem-2225	64	1	the	the	DET
eurjchem-2225	64	2	crystal	crystal	NOUN
eurjchem-2225	64	3	and	and	CCONJ
eurjchem-2225	64	4	structure	structure	NOUN
eurjchem-2225	64	5	refinement	refinement	NOUN
eurjchem-2225	64	6	data	datum	NOUN
eurjchem-2225	64	7	are	be	AUX
eurjchem-2225	64	8	presented	present	VERB
eurjchem-2225	64	9	in	in	ADP
eurjchem-2225	64	10	table	table	NOUN
eurjchem-2225	64	11	1	1	NUM
eurjchem-2225	64	12	.	.	PUNCT
eurjchem-2225	65	1	the	the	DET
eurjchem-2225	65	2	geometry	geometry	NOUN
eurjchem-2225	65	3	of	of	ADP
eurjchem-2225	65	4	the	the	DET
eurjchem-2225	65	5	molecule	molecule	NOUN
eurjchem-2225	65	6	has	have	AUX
eurjchem-2225	65	7	been	be	AUX
eurjchem-2225	65	8	analyzed	analyze	VERB
eurjchem-2225	65	9	using	use	VERB
eurjchem-2225	65	10	mercury	mercury	NOUN
eurjchem-2225	66	1	[	[	X
eurjchem-2225	66	2	32	32	NUM
eurjchem-2225	66	3	]	]	PUNCT
eurjchem-2225	66	4	,	,	PUNCT
eurjchem-2225	66	5	platon	platon	PROPN
eurjchem-2225	67	1	[	[	X
eurjchem-2225	67	2	33	33	NUM
eurjchem-2225	67	3	]	]	PUNCT
eurjchem-2225	67	4	and	and	CCONJ
eurjchem-2225	67	5	parst	parst	NOUN
eurjchem-2225	67	6	[	[	X
eurjchem-2225	67	7	34	34	NUM
eurjchem-2225	67	8	]	]	PUNCT
eurjchem-2225	67	9	software	software	NOUN
eurjchem-2225	67	10	.	.	PUNCT
eurjchem-2225	68	1	2.3	2.3	NUM
eurjchem-2225	68	2	.	.	PUNCT
eurjchem-2225	68	3	computational	computational	ADJ
eurjchem-2225	68	4	methodology	methodology	NOUN
eurjchem-2225	68	5	the	the	DET
eurjchem-2225	68	6	optimized	optimize	VERB
eurjchem-2225	68	7	structure	structure	NOUN
eurjchem-2225	68	8	was	be	AUX
eurjchem-2225	68	9	obtained	obtain	VERB
eurjchem-2225	68	10	using	use	VERB
eurjchem-2225	68	11	quantum	quantum	ADJ
eurjchem-2225	68	12	mechanical	mechanical	ADJ
eurjchem-2225	68	13	calculations	calculation	NOUN
eurjchem-2225	68	14	(	(	PUNCT
eurjchem-2225	68	15	gaussian	gaussian	NOUN
eurjchem-2225	68	16	09w	09w	NOUN
eurjchem-2225	68	17	software	software	NOUN
eurjchem-2225	68	18	package	package	NOUN
eurjchem-2225	68	19	[	[	X
eurjchem-2225	68	20	35	35	NUM
eurjchem-2225	68	21	]	]	PUNCT
eurjchem-2225	68	22	)	)	PUNCT
eurjchem-2225	68	23	followed	follow	VERB
eurjchem-2225	68	24	by	by	ADP
eurjchem-2225	68	25	the	the	DET
eurjchem-2225	68	26	functional	functional	PROPN
eurjchem-2225	68	27	b3lyp	b3lyp	PROPN
eurjchem-2225	68	28	with	with	ADP
eurjchem-2225	68	29	6	6	NUM
eurjchem-2225	68	30	-	-	SYM
eurjchem-2225	68	31	311g(d	311g(d	NUM
eurjchem-2225	68	32	,	,	PUNCT
eurjchem-2225	68	33	p	p	NOUN
eurjchem-2225	68	34	)	)	PUNCT
eurjchem-2225	68	35	basis	basis	NOUN
eurjchem-2225	68	36	set	set	NOUN
eurjchem-2225	68	37	.	.	PUNCT
eurjchem-2225	69	1	the	the	DET
eurjchem-2225	69	2	sc	sc	PROPN
eurjchem-2225	69	3	-	-	PUNCT
eurjchem-2225	69	4	xrd	xrd	PROPN
eurjchem-2225	69	5	parameters	parameter	NOUN
eurjchem-2225	69	6	were	be	AUX
eurjchem-2225	69	7	compared	compare	VERB
eurjchem-2225	69	8	with	with	ADP
eurjchem-2225	69	9	the	the	DET
eurjchem-2225	69	10	ones	one	NOUN
eurjchem-2225	69	11	obtained	obtain	VERB
eurjchem-2225	69	12	theoretically	theoretically	ADV
eurjchem-2225	69	13	.	.	PUNCT
eurjchem-2225	70	1	some	some	DET
eurjchem-2225	70	2	other	other	ADJ
eurjchem-2225	70	3	properties	property	NOUN
eurjchem-2225	70	4	,	,	PUNCT
eurjchem-2225	70	5	such	such	ADJ
eurjchem-2225	70	6	as	as	ADP
eurjchem-2225	70	7	,	,	PUNCT
eurjchem-2225	70	8	molecular	molecular	ADJ
eurjchem-2225	70	9	electrostatic	electrostatic	ADJ
eurjchem-2225	70	10	potential	potential	NOUN
eurjchem-2225	70	11	(	(	PUNCT
eurjchem-2225	70	12	mep	mep	PROPN
eurjchem-2225	70	13	)	)	PUNCT
eurjchem-2225	70	14	,	,	PUNCT
eurjchem-2225	70	15	mulliken	mulliken	NOUN
eurjchem-2225	70	16	charges	charge	NOUN
eurjchem-2225	70	17	and	and	CCONJ
eurjchem-2225	70	18	homolumo	homolumo	ADJ
eurjchem-2225	70	19	energy	energy	NOUN
eurjchem-2225	70	20	gap	gap	NOUN
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eurjchem-2225	70	24	.	.	PUNCT
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eurjchem-2225	71	2	molecular	molecular	ADJ
eurjchem-2225	71	3	hirshfeld	hirshfeld	NOUN
eurjchem-2225	71	4	surfaces	surface	NOUN
eurjchem-2225	71	5	(	(	PUNCT
eurjchem-2225	71	6	hss	hss	PROPN
eurjchem-2225	71	7	)	)	PUNCT
eurjchem-2225	71	8	,	,	PUNCT
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eurjchem-2225	71	10	plots	plot	NOUN
eurjchem-2225	71	11	(	(	PUNCT
eurjchem-2225	71	12	fps	fps	PROPN
eurjchem-2225	71	13	)	)	PUNCT
eurjchem-2225	71	14	,	,	PUNCT
eurjchem-2225	71	15	and	and	CCONJ
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eurjchem-2225	71	18	evaluation	evaluation	NOUN
eurjchem-2225	71	19	,	,	PUNCT
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eurjchem-2225	71	21	the	the	DET
eurjchem-2225	71	22	unique	unique	ADJ
eurjchem-2225	71	23	tools	tool	NOUN
eurjchem-2225	71	24	for	for	ADP
eurjchem-2225	71	25	determining	determine	VERB
eurjchem-2225	71	26	the	the	DET
eurjchem-2225	71	27	properties	property	NOUN
eurjchem-2225	71	28	of	of	ADP
eurjchem-2225	71	29	a	a	DET
eurjchem-2225	71	30	crystal	crystal	NOUN
eurjchem-2225	71	31	structure	structure	NOUN
eurjchem-2225	71	32	,	,	PUNCT
eurjchem-2225	71	33	have	have	AUX
eurjchem-2225	71	34	been	be	AUX
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eurjchem-2225	71	37	crystal	crystal	PROPN
eurjchem-2225	71	38	explorer	explorer	PROPN
eurjchem-2225	71	39	program	program	PROPN
eurjchem-2225	71	40	(	(	PUNCT
eurjchem-2225	71	41	version	version	NOUN
eurjchem-2225	71	42	21.5	21.5	NUM
eurjchem-2225	71	43	)	)	PUNCT
eurjchem-2225	72	1	[	[	X
eurjchem-2225	72	2	36	36	NUM
eurjchem-2225	72	3	]	]	NUM
eurjchem-2225	72	4	)	)	PUNCT
eurjchem-2225	72	5	.	.	PUNCT
eurjchem-2225	73	1	sharma	sharma	PROPN
eurjchem-2225	73	2	et	et	PROPN
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eurjchem-2225	73	4	.	.	PUNCT
eurjchem-2225	73	5	/	/	SYM
eurjchem-2225	73	6	european	european	PROPN
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eurjchem-2225	73	11	(	(	PUNCT
eurjchem-2225	73	12	2	2	NUM
eurjchem-2225	73	13	)	)	PUNCT
eurjchem-2225	73	14	(	(	PUNCT
eurjchem-2225	73	15	2022	2022	NUM
eurjchem-2225	73	16	)	)	PUNCT
eurjchem-2225	73	17	135	135	NUM
eurjchem-2225	73	18	-	-	SYM
eurjchem-2225	73	19	144	144	NUM
eurjchem-2225	73	20	137	137	NUM
eurjchem-2225	73	21	2022	2022	NUM
eurjchem-2225	73	22	–	–	PUNCT
eurjchem-2225	73	23	european	european	ADJ
eurjchem-2225	73	24	journal	journal	NOUN
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eurjchem-2225	73	26	chemistry	chemistry	NOUN
eurjchem-2225	73	27	–	–	PUNCT
eurjchem-2225	73	28	cc	cc	NOUN
eurjchem-2225	73	29	by	by	ADP
eurjchem-2225	73	30	nc	nc	PROPN
eurjchem-2225	73	31	–	–	PUNCT
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eurjchem-2225	73	35	/	/	SYM
eurjchem-2225	73	36	eurjchem.13.2.135	eurjchem.13.2.135	NOUN
eurjchem-2225	73	37	-	-	PUNCT
eurjchem-2225	73	38	144.2225	144.2225	NUM
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eurjchem-2225	73	40	2	2	NUM
eurjchem-2225	73	41	.	.	PUNCT
eurjchem-2225	73	42	experimental	experimental	ADJ
eurjchem-2225	73	43	and	and	CCONJ
eurjchem-2225	73	44	theoretical	theoretical	ADJ
eurjchem-2225	73	45	bond	bond	NOUN
eurjchem-2225	73	46	lengths	length	NOUN
eurjchem-2225	73	47	and	and	CCONJ
eurjchem-2225	73	48	angles	angle	NOUN
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eurjchem-2225	73	50	adtnt	adtnt	NOUN
eurjchem-2225	73	51	.	.	PUNCT
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eurjchem-2225	74	2	b3lyp/6	b3lyp/6	PROPN
eurjchem-2225	74	3	-	-	PROPN
eurjchem-2225	74	4	311g(d	311g(d	NUM
eurjchem-2225	74	5	,	,	PUNCT
eurjchem-2225	74	6	p	p	NOUN
eurjchem-2225	74	7	)	)	PUNCT
eurjchem-2225	74	8	xrd	xrd	PROPN
eurjchem-2225	74	9	parameters	parameter	NOUN
eurjchem-2225	74	10	b3lyp/6	b3lyp/6	PROPN
eurjchem-2225	74	11	-	-	PROPN
eurjchem-2225	74	12	311g(d	311g(d	NUM
eurjchem-2225	74	13	,	,	PUNCT
eurjchem-2225	74	14	p	p	NOUN
eurjchem-2225	74	15	)	)	PUNCT
eurjchem-2225	74	16	xrd	xrd	NOUN
eurjchem-2225	74	17	bond	bond	NOUN
eurjchem-2225	74	18	lengths	length	NOUN
eurjchem-2225	74	19	(	(	PUNCT
eurjchem-2225	74	20	å	å	NOUN
eurjchem-2225	74	21	)	)	PUNCT
eurjchem-2225	74	22	bond	bond	NOUN
eurjchem-2225	74	23	angles	angle	NOUN
eurjchem-2225	74	24	(	(	PUNCT
eurjchem-2225	74	25	°	°	NOUN
eurjchem-2225	74	26	)	)	PUNCT
eurjchem-2225	74	27	c3	c3	PROPN
eurjchem-2225	74	28	-	-	PUNCT
eurjchem-2225	74	29	o1	o1	PROPN
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eurjchem-2225	74	31	1.377(5	1.377(5	NUM
eurjchem-2225	74	32	)	)	PUNCT
eurjchem-2225	74	33	o1	o1	NOUN
eurjchem-2225	74	34	-	-	PUNCT
eurjchem-2225	74	35	c3	c3	NOUN
eurjchem-2225	74	36	-	-	NOUN
eurjchem-2225	74	37	c4	c4	NOUN
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eurjchem-2225	74	39	124.2(4	124.2(4	NUM
eurjchem-2225	74	40	)	)	PUNCT
eurjchem-2225	74	41	c8	c8	NOUN
eurjchem-2225	74	42	-	-	PUNCT
eurjchem-2225	74	43	o1	o1	PROPN
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eurjchem-2225	74	45	1.421(6	1.421(6	NUM
eurjchem-2225	74	46	)	)	PUNCT
eurjchem-2225	74	47	o1	o1	NOUN
eurjchem-2225	74	48	-	-	PUNCT
eurjchem-2225	74	49	c3	c3	NOUN
eurjchem-2225	74	50	-	-	PROPN
eurjchem-2225	74	51	c2	c2	PROPN
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eurjchem-2225	74	53	116.8(3	116.8(3	NUM
eurjchem-2225	74	54	)	)	PUNCT
eurjchem-2225	74	55	c6	c6	PROPN
eurjchem-2225	74	56	-	-	PUNCT
eurjchem-2225	74	57	o2	o2	PROPN
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eurjchem-2225	74	59	1.374(5	1.374(5	NUM
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eurjchem-2225	74	62	-	-	PUNCT
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eurjchem-2225	74	65	c5	c5	PROPN
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eurjchem-2225	74	67	125.2(4	125.2(4	NUM
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eurjchem-2225	74	70	-	-	PUNCT
eurjchem-2225	74	71	o2	o2	PROPN
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eurjchem-2225	74	73	1.422(5	1.422(5	NUM
eurjchem-2225	74	74	)	)	PUNCT
eurjchem-2225	74	75	o2	o2	PROPN
eurjchem-2225	74	76	-	-	PUNCT
eurjchem-2225	74	77	c6	c6	PROPN
eurjchem-2225	74	78	-	-	PUNCT
eurjchem-2225	74	79	c1	c1	PROPN
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eurjchem-2225	74	81	114.5(4	114.5(4	NUM
eurjchem-2225	74	82	)	)	PUNCT
eurjchem-2225	74	83	c18	c18	NOUN
eurjchem-2225	74	84	-	-	PUNCT
eurjchem-2225	74	85	c21	c21	PROPN
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eurjchem-2225	74	88	)	)	PUNCT
eurjchem-2225	74	89	c2	c2	PROPN
eurjchem-2225	74	90	-	-	PUNCT
eurjchem-2225	74	91	c1	c1	NOUN
eurjchem-2225	74	92	-	-	PUNCT
eurjchem-2225	74	93	c9	c9	NOUN
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eurjchem-2225	74	95	122.2(3	122.2(3	NUM
eurjchem-2225	74	96	)	)	PUNCT
eurjchem-2225	74	97	c21	c21	NOUN
eurjchem-2225	74	98	-	-	PUNCT
eurjchem-2225	74	99	n4	n4	PROPN
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eurjchem-2225	74	102	)	)	PUNCT
eurjchem-2225	74	103	c6	c6	PROPN
eurjchem-2225	74	104	-	-	PUNCT
eurjchem-2225	74	105	c1	c1	NOUN
eurjchem-2225	74	106	-	-	PUNCT
eurjchem-2225	74	107	c9	c9	NOUN
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eurjchem-2225	74	109	119.8(4	119.8(4	NUM
eurjchem-2225	74	110	)	)	PUNCT
eurjchem-2225	74	111	c18	c18	NOUN
eurjchem-2225	74	112	-	-	PUNCT
eurjchem-2225	74	113	c20	c20	NOUN
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eurjchem-2225	74	115	1.489(6	1.489(6	NUM
eurjchem-2225	74	116	)	)	PUNCT
eurjchem-2225	74	117	c17	c17	NOUN
eurjchem-2225	74	118	-	-	PUNCT
eurjchem-2225	74	119	c16	c16	PROPN
eurjchem-2225	74	120	-	-	PUNCT
eurjchem-2225	74	121	c19	c19	NOUN
eurjchem-2225	74	122	116.2	116.2	NUM
eurjchem-2225	74	123	117.8(4	117.8(4	NUM
eurjchem-2225	74	124	)	)	PUNCT
eurjchem-2225	74	125	c20	c20	NOUN
eurjchem-2225	74	126	-	-	PUNCT
eurjchem-2225	74	127	n3	n3	NOUN
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eurjchem-2225	74	130	)	)	PUNCT
eurjchem-2225	74	131	c19	c19	NOUN
eurjchem-2225	74	132	-	-	PUNCT
eurjchem-2225	74	133	c16	c16	PROPN
eurjchem-2225	74	134	-	-	PUNCT
eurjchem-2225	74	135	c15	c15	PROPN
eurjchem-2225	74	136	119.2	119.2	NUM
eurjchem-2225	74	137	117.8(3	117.8(3	NUM
eurjchem-2225	74	138	)	)	PUNCT
eurjchem-2225	74	139	c17	c17	NOUN
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eurjchem-2225	74	143	1.361(6	1.361(6	NUM
eurjchem-2225	74	144	)	)	PUNCT
eurjchem-2225	74	145	n1	n1	NOUN
eurjchem-2225	74	146	-	-	PUNCT
eurjchem-2225	74	147	c17	c17	NOUN
eurjchem-2225	74	148	-	-	PUNCT
eurjchem-2225	74	149	c18	c18	NOUN
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eurjchem-2225	74	151	114.8(3	114.8(3	NUM
eurjchem-2225	74	152	)	)	PUNCT
eurjchem-2225	74	153	c16	c16	PROPN
eurjchem-2225	74	154	-	-	PUNCT
eurjchem-2225	74	155	c19	c19	PROPN
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eurjchem-2225	74	158	)	)	PUNCT
eurjchem-2225	74	159	c16	c16	PROPN
eurjchem-2225	74	160	-	-	PUNCT
eurjchem-2225	74	161	c17	c17	NOUN
eurjchem-2225	74	162	-	-	PUNCT
eurjchem-2225	74	163	n1	n1	NOUN
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eurjchem-2225	74	165	124.8(4	124.8(4	NUM
eurjchem-2225	74	166	)	)	PUNCT
eurjchem-2225	74	167	c19	c19	NOUN
eurjchem-2225	74	168	-	-	PUNCT
eurjchem-2225	74	169	n2	n2	NOUN
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eurjchem-2225	74	172	)	)	PUNCT
eurjchem-2225	74	173	c17	c17	NOUN
eurjchem-2225	74	174	-	-	PUNCT
eurjchem-2225	74	175	c18	c18	NOUN
eurjchem-2225	74	176	-	-	PUNCT
eurjchem-2225	74	177	c21	c21	PROPN
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eurjchem-2225	74	179	110.6(3	110.6(3	NUM
eurjchem-2225	74	180	)	)	PUNCT
eurjchem-2225	74	181	c9	c9	NOUN
eurjchem-2225	74	182	-	-	PUNCT
eurjchem-2225	74	183	c1	c1	PROPN
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eurjchem-2225	74	185	1.529(5	1.529(5	NUM
eurjchem-2225	74	186	)	)	PUNCT
eurjchem-2225	74	187	c17	c17	NOUN
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eurjchem-2225	74	189	c18	c18	NOUN
eurjchem-2225	74	190	-	-	PUNCT
eurjchem-2225	74	191	c20	c20	NOUN
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eurjchem-2225	74	193	106.1(3	106.1(3	NUM
eurjchem-2225	74	194	)	)	PUNCT
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eurjchem-2225	74	196	-	-	PUNCT
eurjchem-2225	74	197	c10	c10	VERB
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eurjchem-2225	74	199	1.513(6	1.513(6	NUM
eurjchem-2225	74	200	)	)	PUNCT
eurjchem-2225	74	201	c1	c1	NOUN
eurjchem-2225	74	202	-	-	PUNCT
eurjchem-2225	74	203	c9	c9	NOUN
eurjchem-2225	74	204	-	-	PUNCT
eurjchem-2225	74	205	c18	c18	NOUN
eurjchem-2225	74	206	111.7	111.7	NUM
eurjchem-2225	74	207	110.2(3	110.2(3	NUM
eurjchem-2225	74	208	)	)	PUNCT
eurjchem-2225	74	209	c14	c14	NOUN
eurjchem-2225	74	210	-	-	PUNCT
eurjchem-2225	74	211	c15	c15	PROPN
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eurjchem-2225	74	213	1.331(6	1.331(6	NUM
eurjchem-2225	74	214	)	)	PUNCT
eurjchem-2225	74	215	c20	c20	NOUN
eurjchem-2225	74	216	-	-	PUNCT
eurjchem-2225	74	217	c18	c18	NOUN
eurjchem-2225	74	218	-	-	PUNCT
eurjchem-2225	74	219	c9	c9	NOUN
eurjchem-2225	74	220	111.9	111.9	NUM
eurjchem-2225	74	221	111.5(3	111.5(3	NUM
eurjchem-2225	74	222	)	)	PUNCT
eurjchem-2225	74	223	c16	c16	PROPN
eurjchem-2225	74	224	-	-	PUNCT
eurjchem-2225	74	225	c17	c17	NOUN
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eurjchem-2225	74	227	1.356(6	1.356(6	NUM
eurjchem-2225	74	228	)	)	PUNCT
eurjchem-2225	74	229	c21	c21	NOUN
eurjchem-2225	74	230	-	-	PUNCT
eurjchem-2225	74	231	c18	c18	NOUN
eurjchem-2225	74	232	-	-	PUNCT
eurjchem-2225	74	233	c9	c9	NOUN
eurjchem-2225	74	234	109.4	109.4	NUM
eurjchem-2225	74	235	108.4(3	108.4(3	NUM
eurjchem-2225	74	236	)	)	PUNCT
eurjchem-2225	74	237	figure	figure	NOUN
eurjchem-2225	74	238	1	1	NUM
eurjchem-2225	74	239	.	.	PUNCT
eurjchem-2225	75	1	the	the	DET
eurjchem-2225	75	2	ortep	ortep	NOUN
eurjchem-2225	75	3	diagram	diagram	NOUN
eurjchem-2225	75	4	of	of	ADP
eurjchem-2225	75	5	the	the	DET
eurjchem-2225	75	6	molecule	molecule	NOUN
eurjchem-2225	75	7	with	with	ADP
eurjchem-2225	75	8	atomic	atomic	ADJ
eurjchem-2225	75	9	labelling	labelling	NOUN
eurjchem-2225	75	10	(	(	PUNCT
eurjchem-2225	75	11	40	40	NUM
eurjchem-2225	75	12	%	%	NOUN
eurjchem-2225	75	13	ellipsoidal	ellipsoidal	ADJ
eurjchem-2225	75	14	probability	probability	NOUN
eurjchem-2225	75	15	)	)	PUNCT
eurjchem-2225	75	16	.	.	PUNCT
eurjchem-2225	76	1	figure	figure	NOUN
eurjchem-2225	76	2	2	2	NUM
eurjchem-2225	76	3	.	.	PUNCT
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eurjchem-2225	76	5	bonding	bonding	NOUN
eurjchem-2225	76	6	interactions	interaction	NOUN
eurjchem-2225	76	7	showing	show	VERB
eurjchem-2225	76	8	a	a	DET
eurjchem-2225	76	9	dimer	dimer	NOUN
eurjchem-2225	76	10	(	(	PUNCT
eurjchem-2225	76	11	r22	r22	NOUN
eurjchem-2225	76	12	(	(	PUNCT
eurjchem-2225	76	13	12	12	NUM
eurjchem-2225	76	14	)	)	PUNCT
eurjchem-2225	76	15	graph	graph	NOUN
eurjchem-2225	76	16	set	set	VERB
eurjchem-2225	76	17	motif	motif	NOUN
eurjchem-2225	76	18	)	)	PUNCT
eurjchem-2225	76	19	.	.	PUNCT
eurjchem-2225	77	1	the	the	DET
eurjchem-2225	77	2	b3lyp/6	b3lyp/6	PROPN
eurjchem-2225	77	3	-	-	PROPN
eurjchem-2225	77	4	311g(d	311g(d	NUM
eurjchem-2225	77	5	,	,	PUNCT
eurjchem-2225	77	6	p	p	NOUN
eurjchem-2225	77	7	)	)	PUNCT
eurjchem-2225	77	8	energy	energy	NOUN
eurjchem-2225	77	9	model	model	NOUN
eurjchem-2225	77	10	has	have	AUX
eurjchem-2225	77	11	been	be	AUX
eurjchem-2225	77	12	used	use	VERB
eurjchem-2225	77	13	to	to	PART
eurjchem-2225	77	14	compute	compute	VERB
eurjchem-2225	77	15	various	various	ADJ
eurjchem-2225	77	16	intermolecular	intermolecular	ADJ
eurjchem-2225	77	17	interaction	interaction	NOUN
eurjchem-2225	77	18	energies	energy	NOUN
eurjchem-2225	77	19	as	as	ADV
eurjchem-2225	77	20	well	well	ADV
eurjchem-2225	77	21	as	as	ADP
eurjchem-2225	77	22	the	the	DET
eurjchem-2225	77	23	total	total	ADJ
eurjchem-2225	77	24	interaction	interaction	NOUN
eurjchem-2225	77	25	energy	energy	NOUN
eurjchem-2225	77	26	between	between	ADP
eurjchem-2225	77	27	the	the	DET
eurjchem-2225	77	28	molecules	molecule	NOUN
eurjchem-2225	77	29	.	.	PUNCT
eurjchem-2225	78	1	the	the	DET
eurjchem-2225	78	2	binding	bind	VERB
eurjchem-2225	78	3	affinity	affinity	NOUN
eurjchem-2225	78	4	has	have	AUX
eurjchem-2225	78	5	been	be	AUX
eurjchem-2225	78	6	determined	determine	VERB
eurjchem-2225	78	7	by	by	ADP
eurjchem-2225	78	8	docking	dock	VERB
eurjchem-2225	78	9	the	the	DET
eurjchem-2225	78	10	molecule	molecule	NOUN
eurjchem-2225	78	11	into	into	ADP
eurjchem-2225	78	12	the	the	DET
eurjchem-2225	78	13	active	active	ADJ
eurjchem-2225	78	14	site	site	NOUN
eurjchem-2225	78	15	of	of	ADP
eurjchem-2225	78	16	the	the	DET
eurjchem-2225	78	17	target	target	NOUN
eurjchem-2225	78	18	protein	protein	NOUN
eurjchem-2225	78	19	.	.	PUNCT
eurjchem-2225	79	1	the	the	DET
eurjchem-2225	79	2	autodock	autodock	PROPN
eurjchem-2225	79	3	vina	vina	PROPN
eurjchem-2225	79	4	software	software	PROPN
eurjchem-2225	79	5	[	[	X
eurjchem-2225	79	6	37	37	NUM
eurjchem-2225	79	7	]	]	PUNCT
eurjchem-2225	79	8	has	have	AUX
eurjchem-2225	79	9	been	be	AUX
eurjchem-2225	79	10	used	use	VERB
eurjchem-2225	79	11	to	to	PART
eurjchem-2225	79	12	analyze	analyze	VERB
eurjchem-2225	79	13	the	the	DET
eurjchem-2225	79	14	docking	docking	NOUN
eurjchem-2225	79	15	modes	mode	NOUN
eurjchem-2225	79	16	of	of	ADP
eurjchem-2225	79	17	the	the	DET
eurjchem-2225	79	18	molecule	molecule	NOUN
eurjchem-2225	79	19	into	into	ADP
eurjchem-2225	79	20	the	the	DET
eurjchem-2225	79	21	active	active	ADJ
eurjchem-2225	79	22	site	site	NOUN
eurjchem-2225	79	23	of	of	ADP
eurjchem-2225	79	24	the	the	DET
eurjchem-2225	79	25	target	target	NOUN
eurjchem-2225	79	26	protein	protein	NOUN
eurjchem-2225	79	27	structure	structure	NOUN
eurjchem-2225	79	28	.	.	PUNCT
eurjchem-2225	80	1	the	the	DET
eurjchem-2225	80	2	target	target	NOUN
eurjchem-2225	80	3	protein	protein	NOUN
eurjchem-2225	80	4	dna	dna	NOUN
eurjchem-2225	80	5	gyrase	gyrase	NOUN
eurjchem-2225	80	6	and	and	CCONJ
eurjchem-2225	80	7	enzyme	enzyme	NOUN
eurjchem-2225	80	8	lanosterol	lanosterol	VERB
eurjchem-2225	80	9	14	14	NUM
eurjchem-2225	80	10	αdemethylase	αdemethylase	NOUN
eurjchem-2225	80	11	were	be	AUX
eurjchem-2225	80	12	imported	import	VERB
eurjchem-2225	80	13	from	from	ADP
eurjchem-2225	80	14	the	the	DET
eurjchem-2225	80	15	protein	protein	NOUN
eurjchem-2225	80	16	data	datum	NOUN
eurjchem-2225	80	17	bank	bank	NOUN
eurjchem-2225	80	18	(	(	PUNCT
eurjchem-2225	80	19	www.rcsb.org/pdb	www.rcsb.org/pdb	PROPN
eurjchem-2225	80	20	)	)	PUNCT
eurjchem-2225	80	21	.	.	PUNCT
eurjchem-2225	81	1	the	the	DET
eurjchem-2225	81	2	grid	grid	NOUN
eurjchem-2225	81	3	center	center	NOUN
eurjchem-2225	81	4	is	be	AUX
eurjchem-2225	81	5	fixed	fix	VERB
eurjchem-2225	81	6	at	at	ADP
eurjchem-2225	81	7	x	x	X
eurjchem-2225	81	8	=	=	SYM
eurjchem-2225	81	9	51.19	51.19	NUM
eurjchem-2225	81	10	,	,	PUNCT
eurjchem-2225	81	11	y	y	PROPN
eurjchem-2225	81	12	=	=	PROPN
eurjchem-2225	81	13	3.99	3.99	NUM
eurjchem-2225	81	14	,	,	PUNCT
eurjchem-2225	81	15	z	z	PROPN
eurjchem-2225	81	16	=	=	SYM
eurjchem-2225	81	17	17.94	17.94	NUM
eurjchem-2225	81	18	(	(	PUNCT
eurjchem-2225	81	19	for	for	ADP
eurjchem-2225	81	20	dna	dna	PROPN
eurjchem-2225	81	21	gyrase	gyrase	NOUN
eurjchem-2225	81	22	)	)	PUNCT
eurjchem-2225	81	23	and	and	CCONJ
eurjchem-2225	81	24	x	x	X
eurjchem-2225	81	25	=	=	SYM
eurjchem-2225	81	26	-17.28	-17.28	PROPN
eurjchem-2225	81	27	,	,	PUNCT
eurjchem-2225	81	28	y	y	NOUN
eurjchem-2225	81	29	=	=	PUNCT
eurjchem-2225	81	30	-7.28	-7.28	X
eurjchem-2225	81	31	,	,	PUNCT
eurjchem-2225	81	32	z	z	NOUN
eurjchem-2225	81	33	=	=	SYM
eurjchem-2225	81	34	63.72	63.72	NUM
eurjchem-2225	81	35	(	(	PUNCT
eurjchem-2225	81	36	for	for	ADP
eurjchem-2225	81	37	lanosterol-14α	lanosterol-14α	PROPN
eurjchem-2225	81	38	-	-	PUNCT
eurjchem-2225	81	39	demethylase	demethylase	NOUN
eurjchem-2225	81	40	)	)	PUNCT
eurjchem-2225	81	41	for	for	ADP
eurjchem-2225	81	42	docking	dock	VERB
eurjchem-2225	81	43	purpose	purpose	NOUN
eurjchem-2225	81	44	.	.	PUNCT
eurjchem-2225	82	1	discovery	discovery	NOUN
eurjchem-2225	82	2	studio	studio	NOUN
eurjchem-2225	82	3	visualizer	visualizer	NOUN
eurjchem-2225	82	4	is	be	AUX
eurjchem-2225	82	5	used	use	VERB
eurjchem-2225	82	6	to	to	PART
eurjchem-2225	82	7	modeled	model	VERB
eurjchem-2225	82	8	and	and	CCONJ
eurjchem-2225	82	9	visualized	visualize	VERB
eurjchem-2225	82	10	the	the	DET
eurjchem-2225	82	11	stabilized	stabilize	VERB
eurjchem-2225	82	12	complex	complex	ADJ
eurjchem-2225	82	13	structures	structure	NOUN
eurjchem-2225	82	14	.	.	PUNCT
eurjchem-2225	83	1	3	3	X
eurjchem-2225	83	2	.	.	NOUN
eurjchem-2225	83	3	results	result	NOUN
eurjchem-2225	83	4	and	and	CCONJ
eurjchem-2225	83	5	discussion	discussion	NOUN
eurjchem-2225	83	6	3.1	3.1	NUM
eurjchem-2225	83	7	.	.	PUNCT
eurjchem-2225	84	1	structural	structural	ADJ
eurjchem-2225	84	2	and	and	CCONJ
eurjchem-2225	84	3	molecular	molecular	ADJ
eurjchem-2225	84	4	geometry	geometry	NOUN
eurjchem-2225	84	5	analysis	analysis	NOUN
eurjchem-2225	84	6	an	an	DET
eurjchem-2225	84	7	ortep	ortep	NOUN
eurjchem-2225	84	8	plot	plot	NOUN
eurjchem-2225	84	9	of	of	ADP
eurjchem-2225	84	10	the	the	DET
eurjchem-2225	84	11	molecular	molecular	ADJ
eurjchem-2225	84	12	structure	structure	NOUN
eurjchem-2225	84	13	containing	contain	VERB
eurjchem-2225	84	14	the	the	DET
eurjchem-2225	84	15	atom	atom	NOUN
eurjchem-2225	84	16	numbering	numbering	NOUN
eurjchem-2225	84	17	scheme	scheme	NOUN
eurjchem-2225	84	18	(	(	PUNCT
eurjchem-2225	84	19	thermal	thermal	ADJ
eurjchem-2225	84	20	ellipsoid	ellipsoid	NOUN
eurjchem-2225	84	21	drawn	draw	VERB
eurjchem-2225	84	22	at	at	ADP
eurjchem-2225	84	23	40	40	NUM
eurjchem-2225	84	24	%	%	NOUN
eurjchem-2225	84	25	probability	probability	NOUN
eurjchem-2225	84	26	level	level	NOUN
eurjchem-2225	84	27	)	)	PUNCT
eurjchem-2225	84	28	is	be	AUX
eurjchem-2225	84	29	depicted	depict	VERB
eurjchem-2225	84	30	in	in	ADP
eurjchem-2225	84	31	figure	figure	NOUN
eurjchem-2225	84	32	1	1	NUM
eurjchem-2225	84	33	.	.	PUNCT
eurjchem-2225	85	1	some	some	DET
eurjchem-2225	85	2	selected	select	VERB
eurjchem-2225	85	3	bond	bond	NOUN
eurjchem-2225	85	4	distances	distance	NOUN
eurjchem-2225	85	5	and	and	CCONJ
eurjchem-2225	85	6	bond	bond	NOUN
eurjchem-2225	85	7	angles	angle	NOUN
eurjchem-2225	85	8	are	be	AUX
eurjchem-2225	85	9	presented	present	VERB
eurjchem-2225	85	10	in	in	ADP
eurjchem-2225	85	11	table	table	NOUN
eurjchem-2225	85	12	2	2	NUM
eurjchem-2225	85	13	.	.	PUNCT
eurjchem-2225	86	1	the	the	DET
eurjchem-2225	86	2	rings	ring	NOUN
eurjchem-2225	86	3	have	have	AUX
eurjchem-2225	86	4	been	be	AUX
eurjchem-2225	86	5	labeled	label	VERB
eurjchem-2225	86	6	as	as	ADP
eurjchem-2225	86	7	a	a	DET
eurjchem-2225	86	8	,	,	PUNCT
eurjchem-2225	86	9	b	b	NOUN
eurjchem-2225	86	10	,	,	PUNCT
eurjchem-2225	86	11	and	and	CCONJ
eurjchem-2225	86	12	c.	c.	NOUN
eurjchem-2225	86	13	the	the	DET
eurjchem-2225	86	14	ring	ring	NOUN
eurjchem-2225	86	15	a	a	PRON
eurjchem-2225	86	16	is	be	AUX
eurjchem-2225	86	17	fused	fuse	VERB
eurjchem-2225	86	18	with	with	ADP
eurjchem-2225	86	19	ring	ring	NOUN
eurjchem-2225	86	20	b	b	PROPN
eurjchem-2225	86	21	through	through	ADP
eurjchem-2225	86	22	the	the	DET
eurjchem-2225	86	23	bond	bond	NOUN
eurjchem-2225	86	24	c10	c10	NOUN
eurjchem-2225	86	25	-	-	PUNCT
eurjchem-2225	86	26	c15	c15	NOUN
eurjchem-2225	86	27	=	=	PROPN
eurjchem-2225	86	28	1.513	1.513	NUM
eurjchem-2225	86	29	å	å	NOUN
eurjchem-2225	86	30	and	and	CCONJ
eurjchem-2225	86	31	this	this	DET
eurjchem-2225	86	32	value	value	NOUN
eurjchem-2225	86	33	is	be	AUX
eurjchem-2225	86	34	quite	quite	ADV
eurjchem-2225	86	35	similar	similar	ADJ
eurjchem-2225	86	36	to	to	ADP
eurjchem-2225	86	37	literature	literature	NOUN
eurjchem-2225	86	38	for	for	ADP
eurjchem-2225	86	39	some	some	DET
eurjchem-2225	86	40	analogous	analogous	ADJ
eurjchem-2225	86	41	structures	structure	NOUN
eurjchem-2225	86	42	[	[	X
eurjchem-2225	86	43	38,39	38,39	NOUN
eurjchem-2225	86	44	]	]	X
eurjchem-2225	86	45	.	.	PUNCT
eurjchem-2225	87	1	it	it	PRON
eurjchem-2225	87	2	adopts	adopt	VERB
eurjchem-2225	87	3	half	half	ADJ
eurjchem-2225	87	4	-	-	PUNCT
eurjchem-2225	87	5	chair	chair	NOUN
eurjchem-2225	87	6	conformation	conformation	NOUN
eurjchem-2225	87	7	,	,	PUNCT
eurjchem-2225	87	8	with	with	ADP
eurjchem-2225	87	9	two	two	NUM
eurjchem-2225	87	10	-	-	PUNCT
eurjchem-2225	87	11	fold	fold	ADJ
eurjchem-2225	87	12	rotation	rotation	NOUN
eurjchem-2225	87	13	axis	axis	NOUN
eurjchem-2225	87	14	bisecting	bisect	VERB
eurjchem-2225	87	15	the	the	DET
eurjchem-2225	87	16	bond	bond	NOUN
eurjchem-2225	87	17	c11	c11	NOUN
eurjchem-2225	87	18	-	-	PUNCT
eurjchem-2225	87	19	c12	c12	NOUN
eurjchem-2225	87	20	(	(	PUNCT
eurjchem-2225	87	21	∆c2	∆c2	PROPN
eurjchem-2225	87	22	(	(	PUNCT
eurjchem-2225	87	23	c11	c11	NOUN
eurjchem-2225	87	24	-	-	PUNCT
eurjchem-2225	87	25	c12	c12	NOUN
eurjchem-2225	87	26	)	)	PUNCT
eurjchem-2225	87	27	=	=	NOUN
eurjchem-2225	87	28	0.49	0.49	NUM
eurjchem-2225	87	29	)	)	PUNCT
eurjchem-2225	87	30	.	.	PUNCT
eurjchem-2225	88	1	http://www.rcsb.org/pdb	http://www.rcsb.org/pdb	PROPN
eurjchem-2225	88	2	138	138	NUM
eurjchem-2225	88	3	sharma	sharma	PROPN
eurjchem-2225	88	4	et	et	PROPN
eurjchem-2225	88	5	al	al	PROPN
eurjchem-2225	88	6	.	.	PUNCT
eurjchem-2225	88	7	/	/	SYM
eurjchem-2225	88	8	european	european	PROPN
eurjchem-2225	88	9	journal	journal	PROPN
eurjchem-2225	88	10	of	of	ADP
eurjchem-2225	88	11	chemistry	chemistry	NOUN
eurjchem-2225	88	12	13	13	NUM
eurjchem-2225	88	13	(	(	PUNCT
eurjchem-2225	88	14	2	2	NUM
eurjchem-2225	88	15	)	)	PUNCT
eurjchem-2225	88	16	(	(	PUNCT
eurjchem-2225	88	17	2022	2022	NUM
eurjchem-2225	88	18	)	)	PUNCT
eurjchem-2225	88	19	135	135	NUM
eurjchem-2225	88	20	-	-	SYM
eurjchem-2225	88	21	144	144	NUM
eurjchem-2225	88	22	2022	2022	NUM
eurjchem-2225	88	23	–	–	PUNCT
eurjchem-2225	88	24	european	european	ADJ
eurjchem-2225	88	25	journal	journal	NOUN
eurjchem-2225	88	26	of	of	ADP
eurjchem-2225	88	27	chemistry	chemistry	NOUN
eurjchem-2225	88	28	–	–	PUNCT
eurjchem-2225	88	29	cc	cc	NOUN
eurjchem-2225	88	30	by	by	ADP
eurjchem-2225	88	31	nc	nc	PROPN
eurjchem-2225	88	32	–	–	PUNCT
eurjchem-2225	88	33	doi	doi	PROPN
eurjchem-2225	88	34	:	:	PUNCT
eurjchem-2225	88	35	10.5155	10.5155	NUM
eurjchem-2225	88	36	/	/	SYM
eurjchem-2225	88	37	eurjchem.13.2.135	eurjchem.13.2.135	NOUN
eurjchem-2225	88	38	-	-	PUNCT
eurjchem-2225	88	39	144.2225	144.2225	NUM
eurjchem-2225	88	40	table	table	NOUN
eurjchem-2225	88	41	3	3	NUM
eurjchem-2225	88	42	.	.	PUNCT
eurjchem-2225	88	43	hydrogen	hydrogen	NOUN
eurjchem-2225	88	44	bond	bond	NOUN
eurjchem-2225	88	45	lengths	length	NOUN
eurjchem-2225	88	46	(	(	PUNCT
eurjchem-2225	88	47	å	å	NOUN
eurjchem-2225	88	48	)	)	PUNCT
eurjchem-2225	88	49	and	and	CCONJ
eurjchem-2225	88	50	angles	angle	NOUN
eurjchem-2225	88	51	(	(	PUNCT
eurjchem-2225	88	52	°	°	NOUN
eurjchem-2225	88	53	)	)	PUNCT
eurjchem-2225	88	54	for	for	ADP
eurjchem-2225	88	55	adtnt	adtnt	NOUN
eurjchem-2225	88	56	*	*	NOUN
eurjchem-2225	88	57	.	.	PUNCT
eurjchem-2225	89	1	d	d	X
eurjchem-2225	89	2	-	-	PUNCT
eurjchem-2225	89	3	h···a	h···a	ADJ
eurjchem-2225	89	4	d	d	PROPN
eurjchem-2225	89	5	-	-	PUNCT
eurjchem-2225	89	6	h	h	PROPN
eurjchem-2225	89	7	h···a	h···a	PROPN
eurjchem-2225	89	8	d···a	d···a	PROPN
eurjchem-2225	89	9	∠	∠	NOUN
eurjchem-2225	89	10	d	d	PROPN
eurjchem-2225	89	11	-	-	PUNCT
eurjchem-2225	89	12	h···a	h···a	NOUN
eurjchem-2225	89	13	n1	n1	NOUN
eurjchem-2225	89	14	-	-	PUNCT
eurjchem-2225	89	15	h11···o1	h11···o1	NOUN
eurjchem-2225	89	16	i	i	NOUN
eurjchem-2225	89	17	0.94(6	0.94(6	PROPN
eurjchem-2225	89	18	)	)	PUNCT
eurjchem-2225	89	19	2.04(6	2.04(6	NUM
eurjchem-2225	89	20	)	)	PUNCT
eurjchem-2225	89	21	2.925(6	2.925(6	NUM
eurjchem-2225	89	22	)	)	PUNCT
eurjchem-2225	89	23	158(4	158(4	NUM
eurjchem-2225	89	24	)	)	PUNCT
eurjchem-2225	89	25	n1	n1	ADJ
eurjchem-2225	89	26	-	-	PUNCT
eurjchem-2225	89	27	h12···n2	h12···n2	SYM
eurjchem-2225	89	28	ii	ii	NOUN
eurjchem-2225	89	29	0.91(5	0.91(5	NUM
eurjchem-2225	89	30	)	)	PUNCT
eurjchem-2225	89	31	2.28(5	2.28(5	NUM
eurjchem-2225	89	32	)	)	PUNCT
eurjchem-2225	89	33	3.135(7	3.135(7	NUM
eurjchem-2225	89	34	)	)	PUNCT
eurjchem-2225	89	35	156(5	156(5	NUM
eurjchem-2225	89	36	)	)	PUNCT
eurjchem-2225	90	1	c9	c9	NOUN
eurjchem-2225	90	2	-	-	PUNCT
eurjchem-2225	90	3	h9···o2	h9···o2	PROPN
eurjchem-2225	90	4	0.98	0.98	NUM
eurjchem-2225	90	5	2.24	2.24	NUM
eurjchem-2225	90	6	2.738(5	2.738(5	NUM
eurjchem-2225	90	7	)	)	PUNCT
eurjchem-2225	90	8	110	110	NUM
eurjchem-2225	90	9	c8	c8	PROPN
eurjchem-2225	90	10	-	-	PUNCT
eurjchem-2225	90	11	h8···cg1	h8···cg1	PROPN
eurjchem-2225	90	12	iii	iii	PROPN
eurjchem-2225	90	13	0.96	0.96	NUM
eurjchem-2225	90	14	3.19	3.19	NUM
eurjchem-2225	90	15	3.856(7	3.856(7	NUM
eurjchem-2225	90	16	)	)	PUNCT
eurjchem-2225	90	17	128.2	128.2	NUM
eurjchem-2225	90	18	*	*	PUNCT
eurjchem-2225	90	19	symmetry	symmetry	PROPN
eurjchem-2225	90	20	code	code	NOUN
eurjchem-2225	90	21	:	:	PUNCT
eurjchem-2225	90	22	i	i	NOUN
eurjchem-2225	90	23	)	)	PUNCT
eurjchem-2225	90	24	x	x	NOUN
eurjchem-2225	90	25	,	,	PUNCT
eurjchem-2225	90	26	1+y	1+y	NUM
eurjchem-2225	90	27	,	,	PUNCT
eurjchem-2225	90	28	z	z	NOUN
eurjchem-2225	90	29	;	;	PUNCT
eurjchem-2225	90	30	ii	ii	X
eurjchem-2225	90	31	)	)	PUNCT
eurjchem-2225	90	32	1	1	NUM
eurjchem-2225	90	33	-	-	SYM
eurjchem-2225	90	34	x	x	NOUN
eurjchem-2225	90	35	,	,	PUNCT
eurjchem-2225	90	36	3	3	PROPN
eurjchem-2225	90	37	-	-	SYM
eurjchem-2225	90	38	y	y	NOUN
eurjchem-2225	90	39	,	,	PUNCT
eurjchem-2225	90	40	1	1	NUM
eurjchem-2225	90	41	-	-	SYM
eurjchem-2225	90	42	z	z	PROPN
eurjchem-2225	90	43	;	;	PUNCT
eurjchem-2225	90	44	iii	iii	X
eurjchem-2225	90	45	)	)	PUNCT
eurjchem-2225	90	46	–	–	PUNCT
eurjchem-2225	90	47	x	x	X
eurjchem-2225	90	48	,	,	PUNCT
eurjchem-2225	90	49	-1/2+y	-1/2+y	X
eurjchem-2225	90	50	,	,	PUNCT
eurjchem-2225	90	51	1/2+z	1/2+z	NUM
eurjchem-2225	90	52	.	.	PUNCT
eurjchem-2225	91	1	cg1	cg1	NOUN
eurjchem-2225	91	2	:	:	PUNCT
eurjchem-2225	91	3	c1	c1	PROPN
eurjchem-2225	91	4	/	/	SYM
eurjchem-2225	91	5	c2	c2	PROPN
eurjchem-2225	91	6	/	/	SYM
eurjchem-2225	91	7	c3	c3	PROPN
eurjchem-2225	91	8	/	/	SYM
eurjchem-2225	91	9	c4	c4	PROPN
eurjchem-2225	91	10	/	/	SYM
eurjchem-2225	91	11	c5	c5	PROPN
eurjchem-2225	91	12	/	/	SYM
eurjchem-2225	91	13	c6	c6	PROPN
eurjchem-2225	91	14	.	.	PUNCT
eurjchem-2225	92	1	figure	figure	VERB
eurjchem-2225	92	2	3	3	NUM
eurjchem-2225	92	3	.	.	PUNCT
eurjchem-2225	92	4	packing	pack	VERB
eurjchem-2225	92	5	arrangement	arrangement	NOUN
eurjchem-2225	92	6	of	of	ADP
eurjchem-2225	92	7	molecules	molecule	NOUN
eurjchem-2225	92	8	along	along	ADP
eurjchem-2225	92	9	the	the	DET
eurjchem-2225	92	10	b	b	NOUN
eurjchem-2225	92	11	axis	axis	NOUN
eurjchem-2225	92	12	.	.	PUNCT
eurjchem-2225	93	1	figure	figure	NOUN
eurjchem-2225	93	2	4	4	NUM
eurjchem-2225	93	3	.	.	PUNCT
eurjchem-2225	94	1	molecular	molecular	ADJ
eurjchem-2225	94	2	electrostatic	electrostatic	ADJ
eurjchem-2225	94	3	potential	potential	ADJ
eurjchem-2225	94	4	map	map	NOUN
eurjchem-2225	94	5	of	of	ADP
eurjchem-2225	94	6	adtnt	adtnt	NOUN
eurjchem-2225	94	7	.	.	PUNCT
eurjchem-2225	95	1	the	the	DET
eurjchem-2225	95	2	ring	ring	PROPN
eurjchem-2225	95	3	b	b	PROPN
eurjchem-2225	95	4	adopts	adopt	VERB
eurjchem-2225	95	5	a	a	DET
eurjchem-2225	95	6	chair	chair	NOUN
eurjchem-2225	95	7	conformation	conformation	NOUN
eurjchem-2225	95	8	with	with	ADP
eurjchem-2225	95	9	best	good	ADJ
eurjchem-2225	95	10	mirror	mirror	NOUN
eurjchem-2225	95	11	plane	plane	NOUN
eurjchem-2225	95	12	passing	pass	VERB
eurjchem-2225	95	13	through	through	ADP
eurjchem-2225	95	14	the	the	DET
eurjchem-2225	95	15	atoms	atom	NOUN
eurjchem-2225	95	16	c16	c16	NOUN
eurjchem-2225	95	17	and	and	CCONJ
eurjchem-2225	95	18	c17	c17	NOUN
eurjchem-2225	95	19	,	,	PUNCT
eurjchem-2225	95	20	respectively	respectively	ADV
eurjchem-2225	95	21	,	,	PUNCT
eurjchem-2225	95	22	the	the	DET
eurjchem-2225	95	23	asymmetric	asymmetric	ADJ
eurjchem-2225	95	24	parameters	parameter	NOUN
eurjchem-2225	95	25	being	be	AUX
eurjchem-2225	95	26	:	:	PUNCT
eurjchem-2225	95	27	∆cs	∆cs	PROPN
eurjchem-2225	95	28	(	(	PUNCT
eurjchem-2225	95	29	c16	c16	PROPN
eurjchem-2225	95	30	)	)	PUNCT
eurjchem-2225	95	31	=	=	PUNCT
eurjchem-2225	95	32	0.346	0.346	NUM
eurjchem-2225	95	33	å	å	NOUN
eurjchem-2225	95	34	and	and	CCONJ
eurjchem-2225	95	35	∆cs(c17	∆cs(c17	NOUN
eurjchem-2225	95	36	)	)	PUNCT
eurjchem-2225	95	37	=	=	SYM
eurjchem-2225	95	38	0.346	0.346	NUM
eurjchem-2225	95	39	å	å	NOUN
eurjchem-2225	95	40	,	,	PUNCT
eurjchem-2225	95	41	and	and	CCONJ
eurjchem-2225	95	42	the	the	DET
eurjchem-2225	95	43	best	good	ADJ
eurjchem-2225	95	44	two	two	NUM
eurjchem-2225	95	45	-	-	PUNCT
eurjchem-2225	95	46	fold	fold	ADJ
eurjchem-2225	95	47	rotation	rotation	NOUN
eurjchem-2225	95	48	axis	axis	NOUN
eurjchem-2225	95	49	bisects	bisect	NOUN
eurjchem-2225	95	50	the	the	DET
eurjchem-2225	95	51	bonds	bond	NOUN
eurjchem-2225	95	52	c8	c8	PROPN
eurjchem-2225	95	53	-	-	PUNCT
eurjchem-2225	95	54	c9	c9	PROPN
eurjchem-2225	95	55	and	and	CCONJ
eurjchem-2225	95	56	c10	c10	VERB
eurjchem-2225	95	57	-	-	PUNCT
eurjchem-2225	95	58	c15	c15	PROPN
eurjchem-2225	95	59	(	(	PUNCT
eurjchem-2225	95	60	∆c2(c8	∆c2(c8	NOUN
eurjchem-2225	95	61	-	-	PUNCT
eurjchem-2225	95	62	c9	c9	NOUN
eurjchem-2225	95	63	)	)	PUNCT
eurjchem-2225	95	64	=	=	NOUN
eurjchem-2225	95	65	0.212	0.212	NUM
eurjchem-2225	95	66	and	and	CCONJ
eurjchem-2225	95	67	∆c2(c10	∆c2(c10	NOUN
eurjchem-2225	95	68	-	-	PUNCT
eurjchem-2225	95	69	c15	c15	NOUN
eurjchem-2225	95	70	)	)	PUNCT
eurjchem-2225	95	71	=	=	NOUN
eurjchem-2225	95	72	0.212	0.212	NUM
eurjchem-2225	95	73	å	å	NOUN
eurjchem-2225	95	74	.	.	PUNCT
eurjchem-2225	96	1	the	the	DET
eurjchem-2225	96	2	ring	ring	NOUN
eurjchem-2225	96	3	c	c	PROPN
eurjchem-2225	96	4	is	be	AUX
eurjchem-2225	96	5	essentially	essentially	ADV
eurjchem-2225	96	6	planar	planar	ADJ
eurjchem-2225	96	7	with	with	ADP
eurjchem-2225	96	8	a	a	DET
eurjchem-2225	96	9	maximum	maximum	ADJ
eurjchem-2225	96	10	deviation	deviation	NOUN
eurjchem-2225	96	11	of	of	ADP
eurjchem-2225	96	12	0.0074	0.0074	NUM
eurjchem-2225	96	13	å	å	X
eurjchem-2225	96	14	(	(	PUNCT
eurjchem-2225	96	15	c6	c6	PROPN
eurjchem-2225	96	16	)	)	PUNCT
eurjchem-2225	96	17	.	.	PUNCT
eurjchem-2225	97	1	the	the	DET
eurjchem-2225	97	2	optimized	optimize	VERB
eurjchem-2225	97	3	geometrical	geometrical	ADJ
eurjchem-2225	97	4	parameters	parameter	NOUN
eurjchem-2225	97	5	(	(	PUNCT
eurjchem-2225	97	6	bond	bond	NOUN
eurjchem-2225	97	7	length	length	NOUN
eurjchem-2225	97	8	and	and	CCONJ
eurjchem-2225	97	9	bond	bond	NOUN
eurjchem-2225	97	10	angles	angle	NOUN
eurjchem-2225	97	11	)	)	PUNCT
eurjchem-2225	97	12	have	have	AUX
eurjchem-2225	97	13	been	be	AUX
eurjchem-2225	97	14	computed	compute	VERB
eurjchem-2225	97	15	using	use	VERB
eurjchem-2225	97	16	dft	dft	NOUN
eurjchem-2225	97	17	method	method	NOUN
eurjchem-2225	97	18	by	by	ADP
eurjchem-2225	97	19	employing	employ	VERB
eurjchem-2225	97	20	6	6	NUM
eurjchem-2225	97	21	-	-	SYM
eurjchem-2225	97	22	311g(d	311g(d	NUM
eurjchem-2225	97	23	,	,	PUNCT
eurjchem-2225	97	24	p	p	NOUN
eurjchem-2225	97	25	)	)	PUNCT
eurjchem-2225	97	26	basis	basis	NOUN
eurjchem-2225	97	27	set	set	NOUN
eurjchem-2225	97	28	(	(	PUNCT
eurjchem-2225	97	29	table	table	NOUN
eurjchem-2225	97	30	2	2	NUM
eurjchem-2225	97	31	)	)	PUNCT
eurjchem-2225	97	32	where	where	SCONJ
eurjchem-2225	97	33	it	it	PRON
eurjchem-2225	97	34	may	may	AUX
eurjchem-2225	97	35	be	be	AUX
eurjchem-2225	97	36	observed	observe	VERB
eurjchem-2225	97	37	that	that	SCONJ
eurjchem-2225	97	38	the	the	DET
eurjchem-2225	97	39	sc	sc	PROPN
eurjchem-2225	97	40	-	-	PUNCT
eurjchem-2225	97	41	xrd	xrd	PROPN
eurjchem-2225	97	42	and	and	CCONJ
eurjchem-2225	97	43	optimized	optimize	VERB
eurjchem-2225	97	44	parameters	parameter	NOUN
eurjchem-2225	97	45	are	be	AUX
eurjchem-2225	97	46	in	in	ADP
eurjchem-2225	97	47	agreement	agreement	NOUN
eurjchem-2225	97	48	within	within	ADP
eurjchem-2225	97	49	the	the	DET
eurjchem-2225	97	50	limits	limit	NOUN
eurjchem-2225	97	51	of	of	ADP
eurjchem-2225	97	52	experimental	experimental	ADJ
eurjchem-2225	97	53	errors	error	NOUN
eurjchem-2225	97	54	.	.	PUNCT
eurjchem-2225	98	1	there	there	PRON
eurjchem-2225	98	2	are	be	VERB
eurjchem-2225	98	3	two	two	NUM
eurjchem-2225	98	4	intermolecular	intermolecular	ADJ
eurjchem-2225	98	5	interactions	interaction	NOUN
eurjchem-2225	98	6	(	(	PUNCT
eurjchem-2225	98	7	n1	n1	NOUN
eurjchem-2225	98	8	-	-	PUNCT
eurjchem-2225	98	9	h11···o1	h11···o1	NOUN
eurjchem-2225	98	10	,	,	PUNCT
eurjchem-2225	98	11	n1	n1	NOUN
eurjchem-2225	98	12	-	-	PUNCT
eurjchem-2225	98	13	h12···n2	h12···n2	NOUN
eurjchem-2225	98	14	)	)	PUNCT
eurjchem-2225	98	15	of	of	ADP
eurjchem-2225	98	16	which	which	PRON
eurjchem-2225	98	17	the	the	DET
eurjchem-2225	98	18	n1	n1	NOUN
eurjchem-2225	98	19	-	-	PUNCT
eurjchem-2225	98	20	h12···n2	h12···n2	NOUN
eurjchem-2225	98	21	results	result	NOUN
eurjchem-2225	98	22	in	in	ADP
eurjchem-2225	98	23	the	the	DET
eurjchem-2225	98	24	formation	formation	NOUN
eurjchem-2225	98	25	of	of	ADP
eurjchem-2225	98	26	a	a	DET
eurjchem-2225	98	27	dimer	dimer	NOUN
eurjchem-2225	98	28	with	with	ADP
eurjchem-2225	98	29	a	a	DET
eurjchem-2225	98	30	r22(12	r22(12	NOUN
eurjchem-2225	98	31	)	)	PUNCT
eurjchem-2225	98	32	graph	graph	NOUN
eurjchem-2225	98	33	set	set	VERB
eurjchem-2225	98	34	motif	motif	NOUN
eurjchem-2225	98	35	(	(	PUNCT
eurjchem-2225	98	36	figure	figure	NOUN
eurjchem-2225	98	37	2	2	NUM
eurjchem-2225	98	38	)	)	PUNCT
eurjchem-2225	98	39	.	.	PUNCT
eurjchem-2225	99	1	besides	besides	SCONJ
eurjchem-2225	99	2	this	this	PRON
eurjchem-2225	99	3	,	,	PUNCT
eurjchem-2225	99	4	there	there	PRON
eurjchem-2225	99	5	exists	exist	VERB
eurjchem-2225	99	6	one	one	NUM
eurjchem-2225	99	7	c9	c9	NOUN
eurjchem-2225	99	8	-	-	PUNCT
eurjchem-2225	99	9	h9···o2	h9···o2	VERB
eurjchem-2225	99	10	intramolecular	intramolecular	ADJ
eurjchem-2225	99	11	and	and	CCONJ
eurjchem-2225	99	12	one	one	NUM
eurjchem-2225	99	13	c	c	NOUN
eurjchem-2225	99	14	-	-	PUNCT
eurjchem-2225	99	15	h···π	h···π	PROPN
eurjchem-2225	99	16	interaction	interaction	NOUN
eurjchem-2225	99	17	.	.	PUNCT
eurjchem-2225	100	1	a	a	DET
eurjchem-2225	100	2	summary	summary	NOUN
eurjchem-2225	100	3	of	of	ADP
eurjchem-2225	100	4	intra	intra	ADJ
eurjchem-2225	100	5	and	and	CCONJ
eurjchem-2225	100	6	inter	inter	ADJ
eurjchem-2225	100	7	-	-	ADJ
eurjchem-2225	100	8	molecular	molecular	ADJ
eurjchem-2225	100	9	hydrogen	hydrogen	NOUN
eurjchem-2225	100	10	bonding	bonding	NOUN
eurjchem-2225	100	11	is	be	AUX
eurjchem-2225	100	12	given	give	VERB
eurjchem-2225	100	13	in	in	ADP
eurjchem-2225	100	14	table	table	NOUN
eurjchem-2225	100	15	3	3	NUM
eurjchem-2225	100	16	.	.	X
eurjchem-2225	100	17	packing	packing	NOUN
eurjchem-2225	100	18	of	of	ADP
eurjchem-2225	100	19	molecules	molecule	NOUN
eurjchem-2225	100	20	in	in	ADP
eurjchem-2225	100	21	the	the	DET
eurjchem-2225	100	22	unit	unit	NOUN
eurjchem-2225	100	23	cell	cell	NOUN
eurjchem-2225	100	24	as	as	SCONJ
eurjchem-2225	100	25	viewed	view	VERB
eurjchem-2225	100	26	along	along	ADP
eurjchem-2225	100	27	b	b	NOUN
eurjchem-2225	100	28	-	-	PUNCT
eurjchem-2225	100	29	axis	axis	NOUN
eurjchem-2225	100	30	is	be	AUX
eurjchem-2225	100	31	shown	show	VERB
eurjchem-2225	100	32	in	in	ADP
eurjchem-2225	100	33	figure	figure	NOUN
eurjchem-2225	100	34	3	3	NUM
eurjchem-2225	100	35	.	.	NOUN
eurjchem-2225	100	36	3.2	3.2	NUM
eurjchem-2225	100	37	.	.	PUNCT
eurjchem-2225	101	1	computational	computational	ADJ
eurjchem-2225	101	2	details	detail	NOUN
eurjchem-2225	101	3	3.2.1	3.2.1	NUM
eurjchem-2225	101	4	.	.	PUNCT
eurjchem-2225	102	1	molecular	molecular	ADJ
eurjchem-2225	102	2	electrostatic	electrostatic	ADJ
eurjchem-2225	102	3	potential	potential	NOUN
eurjchem-2225	102	4	and	and	CCONJ
eurjchem-2225	102	5	mulliken	mulliken	ADJ
eurjchem-2225	102	6	charge	charge	NOUN
eurjchem-2225	102	7	analysis	analysis	NOUN
eurjchem-2225	102	8	the	the	DET
eurjchem-2225	102	9	molecular	molecular	ADJ
eurjchem-2225	102	10	electrostatic	electrostatic	ADJ
eurjchem-2225	102	11	potential	potential	NOUN
eurjchem-2225	102	12	(	(	PUNCT
eurjchem-2225	102	13	mep	mep	PROPN
eurjchem-2225	102	14	)	)	PUNCT
eurjchem-2225	102	15	map	map	NOUN
eurjchem-2225	102	16	is	be	AUX
eurjchem-2225	102	17	a	a	DET
eurjchem-2225	102	18	useful	useful	ADJ
eurjchem-2225	102	19	tool	tool	NOUN
eurjchem-2225	102	20	for	for	ADP
eurjchem-2225	102	21	explaining	explain	VERB
eurjchem-2225	102	22	the	the	DET
eurjchem-2225	102	23	electrostatic	electrostatic	ADJ
eurjchem-2225	102	24	interactions	interaction	NOUN
eurjchem-2225	102	25	[	[	X
eurjchem-2225	102	26	40	40	NUM
eurjchem-2225	102	27	]	]	PUNCT
eurjchem-2225	102	28	.	.	PUNCT
eurjchem-2225	103	1	in	in	ADP
eurjchem-2225	103	2	order	order	NOUN
eurjchem-2225	103	3	to	to	PART
eurjchem-2225	103	4	find	find	VERB
eurjchem-2225	103	5	the	the	DET
eurjchem-2225	103	6	most	most	ADV
eurjchem-2225	103	7	active	active	ADJ
eurjchem-2225	103	8	regions	region	NOUN
eurjchem-2225	103	9	of	of	ADP
eurjchem-2225	103	10	the	the	DET
eurjchem-2225	103	11	molecule	molecule	NOUN
eurjchem-2225	103	12	,	,	PUNCT
eurjchem-2225	103	13	the	the	DET
eurjchem-2225	103	14	molecular	molecular	ADJ
eurjchem-2225	103	15	electrostatic	electrostatic	ADJ
eurjchem-2225	103	16	potential	potential	ADJ
eurjchem-2225	103	17	map	map	NOUN
eurjchem-2225	103	18	and	and	CCONJ
eurjchem-2225	103	19	mulliken	mulliken	NOUN
eurjchem-2225	103	20	charges	charge	NOUN
eurjchem-2225	103	21	were	be	AUX
eurjchem-2225	103	22	taken	take	VERB
eurjchem-2225	103	23	into	into	ADP
eurjchem-2225	103	24	consideration	consideration	NOUN
eurjchem-2225	103	25	.	.	PUNCT
eurjchem-2225	104	1	the	the	DET
eurjchem-2225	104	2	negative	negative	ADJ
eurjchem-2225	104	3	area	area	NOUN
eurjchem-2225	104	4	,	,	PUNCT
eurjchem-2225	104	5	which	which	PRON
eurjchem-2225	104	6	is	be	AUX
eurjchem-2225	104	7	considered	consider	VERB
eurjchem-2225	104	8	a	a	DET
eurjchem-2225	104	9	nucleophilic	nucleophilic	ADJ
eurjchem-2225	104	10	site	site	NOUN
eurjchem-2225	104	11	,	,	PUNCT
eurjchem-2225	104	12	is	be	AUX
eurjchem-2225	104	13	usually	usually	ADV
eurjchem-2225	104	14	colored	color	VERB
eurjchem-2225	104	15	red	red	ADJ
eurjchem-2225	104	16	(	(	PUNCT
eurjchem-2225	104	17	the	the	DET
eurjchem-2225	104	18	strongest	strong	ADJ
eurjchem-2225	104	19	repulsion	repulsion	NOUN
eurjchem-2225	104	20	)	)	PUNCT
eurjchem-2225	104	21	,	,	PUNCT
eurjchem-2225	104	22	whereas	whereas	SCONJ
eurjchem-2225	104	23	the	the	DET
eurjchem-2225	104	24	negative	negative	ADJ
eurjchem-2225	104	25	region	region	NOUN
eurjchem-2225	104	26	,	,	PUNCT
eurjchem-2225	104	27	which	which	PRON
eurjchem-2225	104	28	is	be	AUX
eurjchem-2225	104	29	the	the	DET
eurjchem-2225	104	30	preferred	preferred	ADJ
eurjchem-2225	104	31	electrophilic	electrophilic	ADJ
eurjchem-2225	104	32	site	site	NOUN
eurjchem-2225	104	33	,	,	PUNCT
eurjchem-2225	104	34	is	be	AUX
eurjchem-2225	104	35	colored	color	VERB
eurjchem-2225	104	36	blue	blue	ADJ
eurjchem-2225	104	37	(	(	PUNCT
eurjchem-2225	104	38	strongest	strong	ADJ
eurjchem-2225	104	39	attraction	attraction	NOUN
eurjchem-2225	104	40	)	)	PUNCT
eurjchem-2225	104	41	.	.	PUNCT
eurjchem-2225	105	1	the	the	DET
eurjchem-2225	105	2	green	green	ADJ
eurjchem-2225	105	3	-	-	PUNCT
eurjchem-2225	105	4	colored	colored	ADJ
eurjchem-2225	105	5	patch	patch	NOUN
eurjchem-2225	105	6	on	on	ADP
eurjchem-2225	105	7	the	the	DET
eurjchem-2225	105	8	map	map	NOUN
eurjchem-2225	105	9	shows	show	VERB
eurjchem-2225	105	10	a	a	DET
eurjchem-2225	105	11	neutral	neutral	ADJ
eurjchem-2225	105	12	potential	potential	NOUN
eurjchem-2225	105	13	.	.	PUNCT
eurjchem-2225	106	1	from	from	ADP
eurjchem-2225	106	2	the	the	DET
eurjchem-2225	106	3	mep	mep	PROPN
eurjchem-2225	106	4	map	map	NOUN
eurjchem-2225	106	5	as	as	SCONJ
eurjchem-2225	106	6	shown	show	VERB
eurjchem-2225	106	7	in	in	ADP
eurjchem-2225	106	8	figure	figure	NOUN
eurjchem-2225	106	9	4	4	NUM
eurjchem-2225	106	10	,	,	PUNCT
eurjchem-2225	106	11	it	it	PRON
eurjchem-2225	106	12	is	be	AUX
eurjchem-2225	106	13	evident	evident	ADJ
eurjchem-2225	106	14	that	that	SCONJ
eurjchem-2225	106	15	most	most	ADJ
eurjchem-2225	106	16	of	of	ADP
eurjchem-2225	106	17	the	the	DET
eurjchem-2225	106	18	reactive	reactive	ADJ
eurjchem-2225	106	19	and	and	CCONJ
eurjchem-2225	106	20	negative	negative	ADJ
eurjchem-2225	106	21	region	region	NOUN
eurjchem-2225	106	22	is	be	AUX
eurjchem-2225	106	23	around	around	ADP
eurjchem-2225	106	24	the	the	DET
eurjchem-2225	106	25	cyanide	cyanide	NOUN
eurjchem-2225	106	26	group	group	NOUN
eurjchem-2225	106	27	.	.	PUNCT
eurjchem-2225	107	1	the	the	DET
eurjchem-2225	107	2	electrons	electron	NOUN
eurjchem-2225	107	3	present	present	ADJ
eurjchem-2225	107	4	in	in	ADP
eurjchem-2225	107	5	this	this	DET
eurjchem-2225	107	6	area	area	NOUN
eurjchem-2225	107	7	could	could	AUX
eurjchem-2225	107	8	be	be	AUX
eurjchem-2225	107	9	readily	readily	ADV
eurjchem-2225	107	10	provided	provide	VERB
eurjchem-2225	107	11	to	to	ADP
eurjchem-2225	107	12	the	the	DET
eurjchem-2225	107	13	acceptor	acceptor	NOUN
eurjchem-2225	107	14	species	specie	NOUN
eurjchem-2225	107	15	.	.	PUNCT
eurjchem-2225	108	1	in	in	ADP
eurjchem-2225	108	2	addition	addition	NOUN
eurjchem-2225	108	3	,	,	PUNCT
eurjchem-2225	108	4	the	the	DET
eurjchem-2225	108	5	most	most	ADV
eurjchem-2225	108	6	positive	positive	ADJ
eurjchem-2225	108	7	area	area	NOUN
eurjchem-2225	108	8	is	be	AUX
eurjchem-2225	108	9	located	locate	VERB
eurjchem-2225	108	10	on	on	ADP
eurjchem-2225	108	11	the	the	DET
eurjchem-2225	108	12	hydrogen	hydrogen	NOUN
eurjchem-2225	108	13	atoms	atom	NOUN
eurjchem-2225	108	14	of	of	ADP
eurjchem-2225	108	15	the	the	DET
eurjchem-2225	108	16	amino	amino	NOUN
eurjchem-2225	108	17	group	group	NOUN
eurjchem-2225	108	18	.	.	PUNCT
eurjchem-2225	109	1	sharma	sharma	PROPN
eurjchem-2225	109	2	et	et	PROPN
eurjchem-2225	109	3	al	al	PROPN
eurjchem-2225	109	4	.	.	PUNCT
eurjchem-2225	109	5	/	/	SYM
eurjchem-2225	109	6	european	european	PROPN
eurjchem-2225	109	7	journal	journal	PROPN
eurjchem-2225	109	8	of	of	ADP
eurjchem-2225	109	9	chemistry	chemistry	NOUN
eurjchem-2225	109	10	13	13	NUM
eurjchem-2225	109	11	(	(	PUNCT
eurjchem-2225	109	12	2	2	NUM
eurjchem-2225	109	13	)	)	PUNCT
eurjchem-2225	109	14	(	(	PUNCT
eurjchem-2225	109	15	2022	2022	NUM
eurjchem-2225	109	16	)	)	PUNCT
eurjchem-2225	109	17	135	135	NUM
eurjchem-2225	109	18	-	-	SYM
eurjchem-2225	109	19	144	144	NUM
eurjchem-2225	109	20	139	139	NUM
eurjchem-2225	109	21	2022	2022	NUM
eurjchem-2225	109	22	–	–	PUNCT
eurjchem-2225	109	23	european	european	ADJ
eurjchem-2225	109	24	journal	journal	NOUN
eurjchem-2225	109	25	of	of	ADP
eurjchem-2225	109	26	chemistry	chemistry	NOUN
eurjchem-2225	109	27	–	–	PUNCT
eurjchem-2225	109	28	cc	cc	NOUN
eurjchem-2225	109	29	by	by	ADP
eurjchem-2225	109	30	nc	nc	PROPN
eurjchem-2225	109	31	–	–	PUNCT
eurjchem-2225	109	32	doi	doi	PROPN
eurjchem-2225	109	33	:	:	PUNCT
eurjchem-2225	109	34	10.5155	10.5155	NUM
eurjchem-2225	109	35	/	/	SYM
eurjchem-2225	109	36	eurjchem.13.2.135	eurjchem.13.2.135	NOUN
eurjchem-2225	109	37	-	-	PUNCT
eurjchem-2225	109	38	144.2225	144.2225	NUM
eurjchem-2225	109	39	table	table	NOUN
eurjchem-2225	109	40	4	4	NUM
eurjchem-2225	109	41	.	.	PUNCT
eurjchem-2225	109	42	mulliken	mulliken	NOUN
eurjchem-2225	109	43	charge	charge	NOUN
eurjchem-2225	109	44	values	value	NOUN
eurjchem-2225	109	45	of	of	ADP
eurjchem-2225	109	46	adtnt	adtnt	NOUN
eurjchem-2225	109	47	.	.	PUNCT
eurjchem-2225	110	1	atom	atom	NOUN
eurjchem-2225	110	2	charge	charge	NOUN
eurjchem-2225	110	3	atom	atom	NOUN
eurjchem-2225	110	4	charge	charge	NOUN
eurjchem-2225	110	5	n1	n1	NOUN
eurjchem-2225	110	6	-0.451	-0.451	PUNCT
eurjchem-2225	110	7	h1a	h1a	NOUN
eurjchem-2225	110	8	0.236	0.236	NUM
eurjchem-2225	110	9	n2	n2	NOUN
eurjchem-2225	110	10	-0.232	-0.232	PUNCT
eurjchem-2225	110	11	h1b	h1b	PROPN
eurjchem-2225	110	12	0.238	0.238	NUM
eurjchem-2225	110	13	n3	n3	ADJ
eurjchem-2225	110	14	-0.213	-0.213	PUNCT
eurjchem-2225	110	15	h2	h2	NOUN
eurjchem-2225	110	16	0.112	0.112	NUM
eurjchem-2225	110	17	n4	n4	PROPN
eurjchem-2225	110	18	-0.208	-0.208	X
eurjchem-2225	110	19	h4	h4	PROPN
eurjchem-2225	110	20	0.105	0.105	NUM
eurjchem-2225	110	21	o1	o1	PROPN
eurjchem-2225	110	22	-0.348	-0.348	PROPN
eurjchem-2225	110	23	h5	h5	PROPN
eurjchem-2225	110	24	0.106	0.106	NUM
eurjchem-2225	110	25	o2	o2	PROPN
eurjchem-2225	110	26	-0.381	-0.381	PUNCT
eurjchem-2225	110	27	h7a	h7a	PROPN
eurjchem-2225	110	28	0.108	0.108	NUM
eurjchem-2225	110	29	c1	c1	PROPN
eurjchem-2225	110	30	-0.133	-0.133	PUNCT
eurjchem-2225	110	31	h7b	h7b	VERB
eurjchem-2225	110	32	0.131	0.131	NUM
eurjchem-2225	110	33	c2	c2	PROPN
eurjchem-2225	110	34	-0.050	-0.050	PROPN
eurjchem-2225	110	35	h7c	h7c	PROPN
eurjchem-2225	110	36	0.120	0.120	NUM
eurjchem-2225	110	37	c3	c3	PROPN
eurjchem-2225	110	38	0.169	0.169	NUM
eurjchem-2225	110	39	h8a	h8a	NOUN
eurjchem-2225	110	40	0.112	0.112	NUM
eurjchem-2225	110	41	c4	c4	PROPN
eurjchem-2225	110	42	-0.121	-0.121	PROPN
eurjchem-2225	110	43	h8b	h8b	VERB
eurjchem-2225	110	44	0.132	0.132	NUM
eurjchem-2225	110	45	c5	c5	PROPN
eurjchem-2225	110	46	-0.111	-0.111	PUNCT
eurjchem-2225	110	47	h8c	h8c	PUNCT
eurjchem-2225	110	48	0.107	0.107	NUM
eurjchem-2225	110	49	c6	c6	PROPN
eurjchem-2225	110	50	0.239	0.239	NUM
eurjchem-2225	110	51	h9	h9	PROPN
eurjchem-2225	110	52	0.173	0.173	NUM
eurjchem-2225	110	53	c7	c7	PROPN
eurjchem-2225	110	54	-0.129	-0.129	PROPN
eurjchem-2225	110	55	h10	h10	PROPN
eurjchem-2225	110	56	0.146	0.146	NUM
eurjchem-2225	110	57	c8	c8	PROPN
eurjchem-2225	110	58	-0.132	-0.132	PUNCT
eurjchem-2225	110	59	h11a	h11a	NOUN
eurjchem-2225	110	60	0.114	0.114	NUM
eurjchem-2225	110	61	c9	c9	NOUN
eurjchem-2225	110	62	-0.105	-0.105	PROPN
eurjchem-2225	110	63	h11b	h11b	PROPN
eurjchem-2225	110	64	0.129	0.129	NUM
eurjchem-2225	110	65	c10	c10	VERB
eurjchem-2225	110	66	-0.171	-0.171	PROPN
eurjchem-2225	110	67	h12a	h12a	PROPN
eurjchem-2225	110	68	0.115	0.115	NUM
eurjchem-2225	110	69	c11	c11	NOUN
eurjchem-2225	110	70	-0.172	-0.172	PRON
eurjchem-2225	110	71	h12b	h12b	NUM
eurjchem-2225	110	72	0.114	0.114	NUM
eurjchem-2225	110	73	c12	c12	PROPN
eurjchem-2225	110	74	-0.227	-0.227	PUNCT
eurjchem-2225	110	75	h13a	h13a	NOUN
eurjchem-2225	110	76	0.123	0.123	NUM
eurjchem-2225	110	77	c13	c13	NOUN
eurjchem-2225	110	78	-0.173	-0.173	PROPN
eurjchem-2225	110	79	h13b	h13b	ADP
eurjchem-2225	110	80	0.121	0.121	NUM
eurjchem-2225	110	81	c14	c14	NOUN
eurjchem-2225	110	82	-0.108	-0.108	PUNCT
eurjchem-2225	110	83	h14	h14	NOUN
eurjchem-2225	110	84	0.106	0.106	NUM
eurjchem-2225	110	85	c15	c15	PROPN
eurjchem-2225	110	86	-0.027	-0.027	PROPN
eurjchem-2225	110	87	c16	c16	PROPN
eurjchem-2225	110	88	0.098	0.098	NUM
eurjchem-2225	110	89	c17	c17	NOUN
eurjchem-2225	110	90	0.232	0.232	NUM
eurjchem-2225	110	91	c18	c18	NOUN
eurjchem-2225	110	92	-0.256	-0.256	PUNCT
eurjchem-2225	110	93	c19	c19	NOUN
eurjchem-2225	110	94	-0.016	-0.016	CCONJ
eurjchem-2225	110	95	elumo	elumo	ADV
eurjchem-2225	110	96	=	=	PUNCT
eurjchem-2225	110	97	-1.56	-1.56	PUNCT
eurjchem-2225	110	98	ev	ev	X
eurjchem-2225	110	99	↕	↕	PROPN
eurjchem-2225	110	100	∆egap	∆egap	PROPN
eurjchem-2225	110	101	=	=	SYM
eurjchem-2225	110	102	-4.35	-4.35	NUM
eurjchem-2225	110	103	ev	ev	INTJ
eurjchem-2225	110	104	ehomo	ehomo	NOUN
eurjchem-2225	110	105	=	=	SYM
eurjchem-2225	110	106	-5.91	-5.91	NUM
eurjchem-2225	110	107	ev	ev	INTJ
eurjchem-2225	110	108	figure	figure	NOUN
eurjchem-2225	110	109	5	5	NUM
eurjchem-2225	110	110	.	.	PUNCT
eurjchem-2225	110	111	surface	surface	NOUN
eurjchem-2225	110	112	plots	plot	NOUN
eurjchem-2225	110	113	of	of	ADP
eurjchem-2225	110	114	homo	homo	NOUN
eurjchem-2225	110	115	and	and	CCONJ
eurjchem-2225	110	116	lumo	lumo	NOUN
eurjchem-2225	110	117	.	.	PUNCT
eurjchem-2225	111	1	the	the	DET
eurjchem-2225	111	2	calculated	calculated	ADJ
eurjchem-2225	111	3	mulliken	mulliken	NOUN
eurjchem-2225	111	4	charges	charge	NOUN
eurjchem-2225	111	5	(	(	PUNCT
eurjchem-2225	111	6	table	table	NOUN
eurjchem-2225	111	7	4	4	NUM
eurjchem-2225	111	8	)	)	PUNCT
eurjchem-2225	111	9	were	be	AUX
eurjchem-2225	111	10	used	use	VERB
eurjchem-2225	111	11	to	to	PART
eurjchem-2225	111	12	investigate	investigate	VERB
eurjchem-2225	111	13	the	the	DET
eurjchem-2225	111	14	reactive	reactive	ADJ
eurjchem-2225	111	15	sites	site	NOUN
eurjchem-2225	111	16	of	of	ADP
eurjchem-2225	111	17	the	the	DET
eurjchem-2225	111	18	molecule	molecule	NOUN
eurjchem-2225	111	19	and	and	CCONJ
eurjchem-2225	111	20	it	it	PRON
eurjchem-2225	111	21	is	be	AUX
eurjchem-2225	111	22	observed	observe	VERB
eurjchem-2225	111	23	that	that	SCONJ
eurjchem-2225	111	24	all	all	DET
eurjchem-2225	111	25	carbon	carbon	NOUN
eurjchem-2225	111	26	atoms	atom	NOUN
eurjchem-2225	111	27	except	except	SCONJ
eurjchem-2225	111	28	c3	c3	PROPN
eurjchem-2225	111	29	(	(	PUNCT
eurjchem-2225	111	30	0.169	0.169	NUM
eurjchem-2225	111	31	)	)	PUNCT
eurjchem-2225	111	32	,	,	PUNCT
eurjchem-2225	111	33	c6	c6	PROPN
eurjchem-2225	111	34	(	(	PUNCT
eurjchem-2225	111	35	0.239	0.239	NUM
eurjchem-2225	111	36	)	)	PUNCT
eurjchem-2225	111	37	,	,	PUNCT
eurjchem-2225	111	38	c16	c16	PROPN
eurjchem-2225	111	39	(	(	PUNCT
eurjchem-2225	111	40	0.098	0.098	NUM
eurjchem-2225	111	41	)	)	PUNCT
eurjchem-2225	111	42	and	and	CCONJ
eurjchem-2225	111	43	c17	c17	NOUN
eurjchem-2225	111	44	(	(	PUNCT
eurjchem-2225	111	45	0.232	0.232	NUM
eurjchem-2225	111	46	)	)	PUNCT
eurjchem-2225	111	47	possess	possess	VERB
eurjchem-2225	111	48	negative	negative	ADJ
eurjchem-2225	111	49	charges	charge	NOUN
eurjchem-2225	111	50	while	while	SCONJ
eurjchem-2225	111	51	the	the	DET
eurjchem-2225	111	52	hydrogen	hydrogen	NOUN
eurjchem-2225	111	53	atoms	atom	NOUN
eurjchem-2225	111	54	exhibit	exhibit	VERB
eurjchem-2225	111	55	positive	positive	ADJ
eurjchem-2225	111	56	mulliken	mulliken	NOUN
eurjchem-2225	111	57	charge	charge	NOUN
eurjchem-2225	111	58	values	value	NOUN
eurjchem-2225	111	59	.	.	PUNCT
eurjchem-2225	112	1	the	the	DET
eurjchem-2225	112	2	atom	atom	NOUN
eurjchem-2225	112	3	n1	n1	NOUN
eurjchem-2225	112	4	(	(	PUNCT
eurjchem-2225	112	5	0.451	0.451	NUM
eurjchem-2225	112	6	)	)	PUNCT
eurjchem-2225	112	7	possesses	possess	VERB
eurjchem-2225	112	8	the	the	DET
eurjchem-2225	112	9	highest	high	ADJ
eurjchem-2225	112	10	negative	negative	ADJ
eurjchem-2225	112	11	charge	charge	NOUN
eurjchem-2225	112	12	value	value	NOUN
eurjchem-2225	112	13	and	and	CCONJ
eurjchem-2225	112	14	thus	thus	ADV
eurjchem-2225	112	15	results	result	NOUN
eurjchem-2225	112	16	in	in	ADP
eurjchem-2225	112	17	the	the	DET
eurjchem-2225	112	18	formation	formation	NOUN
eurjchem-2225	112	19	of	of	ADP
eurjchem-2225	112	20	n1	n1	NOUN
eurjchem-2225	112	21	-	-	PUNCT
eurjchem-2225	112	22	h11···o1	h11···o1	NOUN
eurjchem-2225	112	23	and	and	CCONJ
eurjchem-2225	112	24	n1	n1	ADJ
eurjchem-2225	112	25	-	-	PUNCT
eurjchem-2225	112	26	h12···n2	h12···n2	NOUN
eurjchem-2225	112	27	intermolecular	intermolecular	ADJ
eurjchem-2225	112	28	contacts	contact	NOUN
eurjchem-2225	112	29	.	.	PUNCT
eurjchem-2225	113	1	3.2.2	3.2.2	NUM
eurjchem-2225	113	2	.	.	PUNCT
eurjchem-2225	113	3	frontier	frontier	NOUN
eurjchem-2225	113	4	molecular	molecular	ADJ
eurjchem-2225	113	5	orbital	orbital	ADJ
eurjchem-2225	113	6	analysis	analysis	NOUN
eurjchem-2225	113	7	the	the	DET
eurjchem-2225	113	8	investigation	investigation	NOUN
eurjchem-2225	113	9	of	of	ADP
eurjchem-2225	113	10	frontier	frontier	NOUN
eurjchem-2225	113	11	molecular	molecular	ADJ
eurjchem-2225	113	12	orbitals	orbital	NOUN
eurjchem-2225	113	13	explains	explain	VERB
eurjchem-2225	113	14	the	the	DET
eurjchem-2225	113	15	single	single	ADJ
eurjchem-2225	113	16	-	-	PUNCT
eurjchem-2225	113	17	electron	electron	NOUN
eurjchem-2225	113	18	excitation	excitation	NOUN
eurjchem-2225	113	19	from	from	ADP
eurjchem-2225	113	20	homo	homo	NOUN
eurjchem-2225	113	21	to	to	ADP
eurjchem-2225	113	22	lumo	lumo	NOUN
eurjchem-2225	113	23	.	.	PUNCT
eurjchem-2225	114	1	the	the	DET
eurjchem-2225	114	2	energy	energy	NOUN
eurjchem-2225	114	3	difference	difference	NOUN
eurjchem-2225	114	4	between	between	ADP
eurjchem-2225	114	5	homo	homo	NOUN
eurjchem-2225	114	6	(	(	PUNCT
eurjchem-2225	114	7	acts	act	VERB
eurjchem-2225	114	8	as	as	ADP
eurjchem-2225	114	9	an	an	DET
eurjchem-2225	114	10	electron	electron	NOUN
eurjchem-2225	114	11	donor	donor	NOUN
eurjchem-2225	114	12	)	)	PUNCT
eurjchem-2225	114	13	and	and	CCONJ
eurjchem-2225	114	14	lumo	lumo	NOUN
eurjchem-2225	114	15	(	(	PUNCT
eurjchem-2225	114	16	acts	act	VERB
eurjchem-2225	114	17	as	as	ADP
eurjchem-2225	114	18	an	an	DET
eurjchem-2225	114	19	electron	electron	NOUN
eurjchem-2225	114	20	acceptor	acceptor	NOUN
eurjchem-2225	114	21	)	)	PUNCT
eurjchem-2225	114	22	describes	describe	VERB
eurjchem-2225	114	23	the	the	DET
eurjchem-2225	114	24	eventual	eventual	ADJ
eurjchem-2225	114	25	charge	charge	NOUN
eurjchem-2225	114	26	transfer	transfer	NOUN
eurjchem-2225	114	27	interaction	interaction	NOUN
eurjchem-2225	114	28	within	within	ADP
eurjchem-2225	114	29	the	the	DET
eurjchem-2225	114	30	molecule	molecule	NOUN
eurjchem-2225	114	31	.	.	PUNCT
eurjchem-2225	115	1	all	all	DET
eurjchem-2225	115	2	parameters	parameter	NOUN
eurjchem-2225	115	3	such	such	ADJ
eurjchem-2225	115	4	as	as	ADP
eurjchem-2225	115	5	energy	energy	NOUN
eurjchem-2225	115	6	levels	level	NOUN
eurjchem-2225	115	7	,	,	PUNCT
eurjchem-2225	115	8	energy	energy	NOUN
eurjchem-2225	115	9	gaps	gap	NOUN
eurjchem-2225	115	10	,	,	PUNCT
eurjchem-2225	115	11	electron	electron	NOUN
eurjchem-2225	115	12	affinity	affinity	NOUN
eurjchem-2225	115	13	,	,	PUNCT
eurjchem-2225	115	14	the	the	DET
eurjchem-2225	115	15	ionization	ionization	NOUN
eurjchem-2225	115	16	potential	potential	NOUN
eurjchem-2225	115	17	,	,	PUNCT
eurjchem-2225	115	18	etc	etc	X
eurjchem-2225	115	19	.	.	X
eurjchem-2225	115	20	are	be	AUX
eurjchem-2225	115	21	presented	present	VERB
eurjchem-2225	115	22	in	in	ADP
eurjchem-2225	115	23	table	table	NOUN
eurjchem-2225	115	24	5	5	NUM
eurjchem-2225	115	25	.	.	PUNCT
eurjchem-2225	116	1	the	the	DET
eurjchem-2225	116	2	transition	transition	NOUN
eurjchem-2225	116	3	of	of	ADP
eurjchem-2225	116	4	the	the	DET
eurjchem-2225	116	5	electron	electron	NOUN
eurjchem-2225	116	6	from	from	ADP
eurjchem-2225	116	7	the	the	DET
eurjchem-2225	116	8	homo	homo	NOUN
eurjchem-2225	116	9	to	to	ADP
eurjchem-2225	116	10	the	the	DET
eurjchem-2225	116	11	lumo	lumo	NOUN
eurjchem-2225	116	12	energy	energy	NOUN
eurjchem-2225	116	13	levels	level	NOUN
eurjchem-2225	116	14	is	be	AUX
eurjchem-2225	116	15	shown	show	VERB
eurjchem-2225	116	16	in	in	ADP
eurjchem-2225	116	17	figure	figure	NOUN
eurjchem-2225	116	18	5	5	NUM
eurjchem-2225	116	19	.	.	PUNCT
eurjchem-2225	117	1	a	a	DET
eurjchem-2225	117	2	molecule	molecule	NOUN
eurjchem-2225	117	3	with	with	ADP
eurjchem-2225	117	4	a	a	DET
eurjchem-2225	117	5	small	small	ADJ
eurjchem-2225	117	6	homo	homo	NOUN
eurjchem-2225	117	7	-	-	PUNCT
eurjchem-2225	117	8	lumo	lumo	NOUN
eurjchem-2225	117	9	energy	energy	NOUN
eurjchem-2225	117	10	gap	gap	NOUN
eurjchem-2225	117	11	(	(	PUNCT
eurjchem-2225	117	12	soft	soft	ADJ
eurjchem-2225	117	13	molecules	molecule	NOUN
eurjchem-2225	117	14	)	)	PUNCT
eurjchem-2225	117	15	has	have	VERB
eurjchem-2225	117	16	low	low	ADJ
eurjchem-2225	117	17	kinetic	kinetic	ADJ
eurjchem-2225	117	18	stability	stability	NOUN
eurjchem-2225	117	19	and	and	CCONJ
eurjchem-2225	117	20	high	high	ADJ
eurjchem-2225	117	21	chemical	chemical	NOUN
eurjchem-2225	117	22	reactivity	reactivity	NOUN
eurjchem-2225	117	23	,	,	PUNCT
eurjchem-2225	117	24	while	while	SCONJ
eurjchem-2225	117	25	in	in	ADP
eurjchem-2225	117	26	the	the	DET
eurjchem-2225	117	27	case	case	NOUN
eurjchem-2225	117	28	of	of	ADP
eurjchem-2225	117	29	a	a	DET
eurjchem-2225	117	30	large	large	ADJ
eurjchem-2225	117	31	energy	energy	NOUN
eurjchem-2225	117	32	gap	gap	NOUN
eurjchem-2225	117	33	;	;	PUNCT
eurjchem-2225	117	34	it	it	PRON
eurjchem-2225	117	35	is	be	AUX
eurjchem-2225	117	36	assumed	assume	VERB
eurjchem-2225	117	37	to	to	PART
eurjchem-2225	117	38	be	be	AUX
eurjchem-2225	117	39	a	a	DET
eurjchem-2225	117	40	hard	hard	ADJ
eurjchem-2225	117	41	molecule	molecule	NOUN
eurjchem-2225	117	42	with	with	ADP
eurjchem-2225	117	43	low	low	ADJ
eurjchem-2225	117	44	chemical	chemical	NOUN
eurjchem-2225	117	45	reactivity	reactivity	NOUN
eurjchem-2225	117	46	.	.	PUNCT
eurjchem-2225	118	1	thus	thus	ADV
eurjchem-2225	118	2	,	,	PUNCT
eurjchem-2225	118	3	based	base	VERB
eurjchem-2225	118	4	on	on	ADP
eurjchem-2225	118	5	the	the	DET
eurjchem-2225	118	6	data	datum	NOUN
eurjchem-2225	118	7	as	as	SCONJ
eurjchem-2225	118	8	collated	collate	VERB
eurjchem-2225	118	9	and	and	CCONJ
eurjchem-2225	118	10	presented	present	VERB
eurjchem-2225	118	11	in	in	ADP
eurjchem-2225	118	12	table	table	NOUN
eurjchem-2225	118	13	5	5	NUM
eurjchem-2225	118	14	,	,	PUNCT
eurjchem-2225	118	15	it	it	PRON
eurjchem-2225	118	16	may	may	AUX
eurjchem-2225	118	17	be	be	AUX
eurjchem-2225	118	18	assumed	assume	VERB
eurjchem-2225	118	19	as	as	ADP
eurjchem-2225	118	20	a	a	DET
eurjchem-2225	118	21	hard	hard	ADJ
eurjchem-2225	118	22	molecule	molecule	NOUN
eurjchem-2225	118	23	having	have	VERB
eurjchem-2225	118	24	a	a	DET
eurjchem-2225	118	25	homo	homo	ADJ
eurjchem-2225	118	26	-	-	PUNCT
eurjchem-2225	118	27	lumo	lumo	NOUN
eurjchem-2225	118	28	energy	energy	NOUN
eurjchem-2225	118	29	gap	gap	NOUN
eurjchem-2225	118	30	of	of	ADP
eurjchem-2225	118	31	4.35	4.35	NUM
eurjchem-2225	118	32	ev	ev	NOUN
eurjchem-2225	118	33	.	.	PROPN
eurjchem-2225	118	34	3.2.3	3.2.3	NUM
eurjchem-2225	118	35	.	.	PUNCT
eurjchem-2225	119	1	hirshfeld	hirshfeld	PROPN
eurjchem-2225	119	2	surface	surface	PROPN
eurjchem-2225	119	3	analysis	analysis	NOUN
eurjchem-2225	119	4	the	the	DET
eurjchem-2225	119	5	study	study	NOUN
eurjchem-2225	119	6	of	of	ADP
eurjchem-2225	119	7	hss	hss	NOUN
eurjchem-2225	119	8	and	and	CCONJ
eurjchem-2225	119	9	fps	fps	PROPN
eurjchem-2225	119	10	obtained	obtain	VERB
eurjchem-2225	119	11	by	by	ADP
eurjchem-2225	119	12	the	the	DET
eurjchem-2225	119	13	crystal	crystal	NOUN
eurjchem-2225	119	14	explorer	explorer	NOUN
eurjchem-2225	119	15	(	(	PUNCT
eurjchem-2225	119	16	21.5	21.5	NUM
eurjchem-2225	119	17	)	)	PUNCT
eurjchem-2225	119	18	program	program	NOUN
eurjchem-2225	119	19	is	be	AUX
eurjchem-2225	119	20	one	one	NUM
eurjchem-2225	119	21	of	of	ADP
eurjchem-2225	119	22	the	the	DET
eurjchem-2225	119	23	most	most	ADV
eurjchem-2225	119	24	recent	recent	ADJ
eurjchem-2225	119	25	techniques	technique	NOUN
eurjchem-2225	119	26	for	for	ADP
eurjchem-2225	119	27	assessing	assess	VERB
eurjchem-2225	119	28	intermolecular	intermolecular	ADJ
eurjchem-2225	119	29	interactions	interaction	NOUN
eurjchem-2225	119	30	in	in	ADP
eurjchem-2225	119	31	the	the	DET
eurjchem-2225	119	32	crystal	crystal	NOUN
eurjchem-2225	119	33	phase	phase	NOUN
eurjchem-2225	119	34	and	and	CCONJ
eurjchem-2225	119	35	these	these	PRON
eurjchem-2225	119	36	are	be	AUX
eurjchem-2225	119	37	obtained	obtain	VERB
eurjchem-2225	119	38	by	by	ADP
eurjchem-2225	119	39	taking	take	VERB
eurjchem-2225	119	40	the	the	DET
eurjchem-2225	119	41	data	datum	NOUN
eurjchem-2225	119	42	of	of	ADP
eurjchem-2225	119	43	sc	sc	PROPN
eurjchem-2225	119	44	-	-	PUNCT
eurjchem-2225	119	45	xrd	xrd	NOUN
eurjchem-2225	119	46	structure	structure	NOUN
eurjchem-2225	119	47	as	as	ADP
eurjchem-2225	119	48	input	input	NOUN
eurjchem-2225	119	49	.	.	PUNCT
eurjchem-2225	120	1	the	the	DET
eurjchem-2225	120	2	hs	hs	PROPN
eurjchem-2225	120	3	allows	allow	VERB
eurjchem-2225	120	4	to	to	PART
eurjchem-2225	120	5	view	view	VERB
eurjchem-2225	120	6	the	the	DET
eurjchem-2225	120	7	molecular	molecular	ADJ
eurjchem-2225	120	8	contacts	contact	NOUN
eurjchem-2225	120	9	that	that	PRON
eurjchem-2225	120	10	are	be	AUX
eurjchem-2225	120	11	important	important	ADJ
eurjchem-2225	120	12	in	in	ADP
eurjchem-2225	120	13	the	the	DET
eurjchem-2225	120	14	self	self	NOUN
eurjchem-2225	120	15	-	-	PUNCT
eurjchem-2225	120	16	assembly	assembly	NOUN
eurjchem-2225	120	17	of	of	ADP
eurjchem-2225	120	18	a	a	DET
eurjchem-2225	120	19	crystal	crystal	NOUN
eurjchem-2225	120	20	.	.	PUNCT
eurjchem-2225	121	1	it	it	PRON
eurjchem-2225	121	2	is	be	AUX
eurjchem-2225	121	3	also	also	ADV
eurjchem-2225	121	4	measured	measure	VERB
eurjchem-2225	121	5	by	by	ADP
eurjchem-2225	121	6	comprehensive	comprehensive	ADJ
eurjchem-2225	121	7	two	two	NUM
eurjchem-2225	121	8	-	-	PUNCT
eurjchem-2225	121	9	dimensional	dimensional	ADJ
eurjchem-2225	121	10	fingerprint	fingerprint	NOUN
eurjchem-2225	121	11	plots	plot	NOUN
eurjchem-2225	121	12	,	,	PUNCT
eurjchem-2225	121	13	which	which	PRON
eurjchem-2225	121	14	140	140	NUM
eurjchem-2225	121	15	sharma	sharma	PROPN
eurjchem-2225	121	16	et	et	PROPN
eurjchem-2225	121	17	al	al	PROPN
eurjchem-2225	121	18	.	.	PUNCT
eurjchem-2225	121	19	/	/	SYM
eurjchem-2225	121	20	european	european	PROPN
eurjchem-2225	121	21	journal	journal	PROPN
eurjchem-2225	121	22	of	of	ADP
eurjchem-2225	121	23	chemistry	chemistry	NOUN
eurjchem-2225	121	24	13	13	NUM
eurjchem-2225	121	25	(	(	PUNCT
eurjchem-2225	121	26	2	2	NUM
eurjchem-2225	121	27	)	)	PUNCT
eurjchem-2225	121	28	(	(	PUNCT
eurjchem-2225	121	29	2022	2022	NUM
eurjchem-2225	121	30	)	)	PUNCT
eurjchem-2225	121	31	135	135	NUM
eurjchem-2225	121	32	-	-	SYM
eurjchem-2225	121	33	144	144	NUM
eurjchem-2225	121	34	2022	2022	NUM
eurjchem-2225	121	35	–	–	PUNCT
eurjchem-2225	121	36	european	european	ADJ
eurjchem-2225	121	37	journal	journal	NOUN
eurjchem-2225	121	38	of	of	ADP
eurjchem-2225	121	39	chemistry	chemistry	NOUN
eurjchem-2225	121	40	–	–	PUNCT
eurjchem-2225	121	41	cc	cc	NOUN
eurjchem-2225	121	42	by	by	ADP
eurjchem-2225	121	43	nc	nc	PROPN
eurjchem-2225	121	44	–	–	PUNCT
eurjchem-2225	121	45	doi	doi	PROPN
eurjchem-2225	121	46	:	:	PUNCT
eurjchem-2225	121	47	10.5155	10.5155	NUM
eurjchem-2225	121	48	/	/	SYM
eurjchem-2225	121	49	eurjchem.13.2.135	eurjchem.13.2.135	NOUN
eurjchem-2225	121	50	-	-	PUNCT
eurjchem-2225	121	51	144.2225	144.2225	NUM
eurjchem-2225	121	52	table	table	NOUN
eurjchem-2225	121	53	5	5	NUM
eurjchem-2225	121	54	.	.	PUNCT
eurjchem-2225	121	55	homo	homo	NOUN
eurjchem-2225	121	56	-	-	PUNCT
eurjchem-2225	121	57	lumo	lumo	NOUN
eurjchem-2225	121	58	and	and	CCONJ
eurjchem-2225	121	59	global	global	ADJ
eurjchem-2225	121	60	reactivity	reactivity	NOUN
eurjchem-2225	121	61	descriptor	descriptor	NOUN
eurjchem-2225	121	62	values	value	NOUN
eurjchem-2225	121	63	of	of	ADP
eurjchem-2225	121	64	adtnt	adtnt	NOUN
eurjchem-2225	121	65	.	.	PUNCT
eurjchem-2225	122	1	property	property	NOUN
eurjchem-2225	122	2	symbols	symbol	NOUN
eurjchem-2225	122	3	and	and	CCONJ
eurjchem-2225	122	4	formula	formula	NOUN
eurjchem-2225	122	5	value	value	NOUN
eurjchem-2225	122	6	(	(	PUNCT
eurjchem-2225	122	7	ev	ev	INTJ
eurjchem-2225	122	8	)	)	PUNCT
eurjchem-2225	122	9	homo	homo	NOUN
eurjchem-2225	122	10	energy	energy	NOUN
eurjchem-2225	122	11	eh	eh	INTJ
eurjchem-2225	122	12	-5.91	-5.91	NUM
eurjchem-2225	122	13	lumo	lumo	PROPN
eurjchem-2225	122	14	energy	energy	NOUN
eurjchem-2225	122	15	el	el	PROPN
eurjchem-2225	122	16	-1.56	-1.56	NUM
eurjchem-2225	122	17	energy	energy	NOUN
eurjchem-2225	122	18	gap	gap	NOUN
eurjchem-2225	122	19	eg1	eg1	NOUN
eurjchem-2225	122	20	=	=	SYM
eurjchem-2225	122	21	(	(	PUNCT
eurjchem-2225	122	22	eh	eh	INTJ
eurjchem-2225	122	23	–	–	PUNCT
eurjchem-2225	122	24	el	el	NOUN
eurjchem-2225	122	25	)	)	PUNCT
eurjchem-2225	122	26	4.35	4.35	NUM
eurjchem-2225	122	27	chemical	chemical	NOUN
eurjchem-2225	122	28	hardness	hardness	NOUN
eurjchem-2225	122	29	(	(	PUNCT
eurjchem-2225	122	30	η	η	NOUN
eurjchem-2225	122	31	)	)	PUNCT
eurjchem-2225	122	32	η	η	PROPN
eurjchem-2225	122	33	=	=	SYM
eurjchem-2225	122	34	(	(	PUNCT
eurjchem-2225	122	35	el	el	PROPN
eurjchem-2225	122	36	–	–	PUNCT
eurjchem-2225	122	37	eh)/2	eh)/2	PROPN
eurjchem-2225	122	38	2.17	2.17	NUM
eurjchem-2225	122	39	global	global	ADJ
eurjchem-2225	122	40	softness	softness	NOUN
eurjchem-2225	122	41	(	(	PUNCT
eurjchem-2225	122	42	σ	σ	NOUN
eurjchem-2225	122	43	)	)	PUNCT
eurjchem-2225	122	44	σ	σ	PROPN
eurjchem-2225	122	45	=	=	SYM
eurjchem-2225	122	46	1/2η	1/2η	NUM
eurjchem-2225	122	47	0.23	0.23	NUM
eurjchem-2225	122	48	chemical	chemical	NOUN
eurjchem-2225	122	49	potential	potential	NOUN
eurjchem-2225	122	50	(	(	PUNCT
eurjchem-2225	122	51	μ	μ	NOUN
eurjchem-2225	122	52	)	)	PUNCT
eurjchem-2225	122	53	μ	μ	PROPN
eurjchem-2225	122	54	=	=	SYM
eurjchem-2225	122	55	(	(	PUNCT
eurjchem-2225	122	56	el	el	PROPN
eurjchem-2225	122	57	+	+	CCONJ
eurjchem-2225	122	58	eh)/2	eh)/2	ADJ
eurjchem-2225	122	59	-3.73	-3.73	NOUN
eurjchem-2225	122	60	electronegativity	electronegativity	NOUN
eurjchem-2225	122	61	(	(	PUNCT
eurjchem-2225	122	62	χ	χ	NOUN
eurjchem-2225	122	63	)	)	PUNCT
eurjchem-2225	122	64	χ	χ	NOUN
eurjchem-2225	123	1	=	=	SYM
eurjchem-2225	123	2	-μ	-μ	SYM
eurjchem-2225	123	3	3.73	3.73	NUM
eurjchem-2225	123	4	electrophilicity	electrophilicity	NOUN
eurjchem-2225	123	5	(	(	PUNCT
eurjchem-2225	123	6	ω	ω	NOUN
eurjchem-2225	123	7	)	)	PUNCT
eurjchem-2225	123	8	μ2/2η	μ2/2η	NOUN
eurjchem-2225	123	9	3.20	3.20	NUM
eurjchem-2225	123	10	figure	figure	NOUN
eurjchem-2225	123	11	6	6	NUM
eurjchem-2225	123	12	.	.	PUNCT
eurjchem-2225	123	13	front	front	ADJ
eurjchem-2225	123	14	view	view	NOUN
eurjchem-2225	123	15	of	of	ADP
eurjchem-2225	123	16	3d	3d	NUM
eurjchem-2225	123	17	dnorm	dnorm	NOUN
eurjchem-2225	123	18	surface	surface	NOUN
eurjchem-2225	123	19	(	(	PUNCT
eurjchem-2225	123	20	hs	hs	X
eurjchem-2225	123	21	)	)	PUNCT
eurjchem-2225	123	22	.	.	PUNCT
eurjchem-2225	124	1	(	(	PUNCT
eurjchem-2225	124	2	a	a	X
eurjchem-2225	124	3	)	)	PUNCT
eurjchem-2225	124	4	(	(	PUNCT
eurjchem-2225	124	5	b	b	X
eurjchem-2225	124	6	)	)	PUNCT
eurjchem-2225	124	7	(	(	PUNCT
eurjchem-2225	124	8	c	c	X
eurjchem-2225	124	9	)	)	PUNCT
eurjchem-2225	124	10	figure	figure	NOUN
eurjchem-2225	124	11	7	7	NUM
eurjchem-2225	124	12	.	.	PUNCT
eurjchem-2225	125	1	(	(	PUNCT
eurjchem-2225	125	2	a	a	PRON
eurjchem-2225	125	3	)	)	PUNCT
eurjchem-2225	125	4	shape	shape	NOUN
eurjchem-2225	125	5	index	index	NOUN
eurjchem-2225	125	6	map	map	NOUN
eurjchem-2225	125	7	,	,	PUNCT
eurjchem-2225	125	8	(	(	PUNCT
eurjchem-2225	125	9	b	b	X
eurjchem-2225	125	10	)	)	PUNCT
eurjchem-2225	125	11	curvedness	curvedness	ADJ
eurjchem-2225	125	12	map	map	NOUN
eurjchem-2225	125	13	,	,	PUNCT
eurjchem-2225	125	14	and	and	CCONJ
eurjchem-2225	125	15	(	(	PUNCT
eurjchem-2225	125	16	c	c	X
eurjchem-2225	125	17	)	)	PUNCT
eurjchem-2225	125	18	crystal	crystal	NOUN
eurjchem-2225	125	19	voids	voids	NOUN
eurjchem-2225	125	20	(	(	PUNCT
eurjchem-2225	125	21	using	use	VERB
eurjchem-2225	125	22	(	(	PUNCT
eurjchem-2225	125	23	0.002	0.002	NUM
eurjchem-2225	125	24	au	au	ADJ
eurjchem-2225	125	25	)	)	PUNCT
eurjchem-2225	125	26	isosurface	isosurface	NOUN
eurjchem-2225	125	27	)	)	PUNCT
eurjchem-2225	125	28	.	.	PUNCT
eurjchem-2225	126	1	indicate	indicate	VERB
eurjchem-2225	126	2	the	the	DET
eurjchem-2225	126	3	contribution	contribution	NOUN
eurjchem-2225	126	4	of	of	ADP
eurjchem-2225	126	5	each	each	DET
eurjchem-2225	126	6	interaction	interaction	NOUN
eurjchem-2225	126	7	to	to	ADP
eurjchem-2225	126	8	the	the	DET
eurjchem-2225	126	9	entire	entire	ADJ
eurjchem-2225	126	10	hs	hs	PROPN
eurjchem-2225	126	11	of	of	ADP
eurjchem-2225	126	12	the	the	DET
eurjchem-2225	126	13	molecule	molecule	NOUN
eurjchem-2225	126	14	and	and	CCONJ
eurjchem-2225	126	15	provide	provide	VERB
eurjchem-2225	126	16	a	a	DET
eurjchem-2225	126	17	three	three	NUM
eurjchem-2225	126	18	-	-	PUNCT
eurjchem-2225	126	19	dimensional	dimensional	ADJ
eurjchem-2225	126	20	image	image	NOUN
eurjchem-2225	126	21	showing	show	VERB
eurjchem-2225	126	22	close	close	ADJ
eurjchem-2225	126	23	contacts	contact	NOUN
eurjchem-2225	126	24	in	in	ADP
eurjchem-2225	126	25	the	the	DET
eurjchem-2225	126	26	crystal	crystal	NOUN
eurjchem-2225	126	27	,	,	PUNCT
eurjchem-2225	126	28	which	which	PRON
eurjchem-2225	126	29	may	may	AUX
eurjchem-2225	126	30	be	be	AUX
eurjchem-2225	126	31	summed	sum	VERB
eurjchem-2225	126	32	up	up	ADP
eurjchem-2225	126	33	in	in	ADP
eurjchem-2225	126	34	a	a	DET
eurjchem-2225	126	35	fingerprint	fingerprint	NOUN
eurjchem-2225	126	36	plot	plot	NOUN
eurjchem-2225	126	37	.	.	PUNCT
eurjchem-2225	127	1	figure	figure	NOUN
eurjchem-2225	127	2	6	6	NUM
eurjchem-2225	127	3	shows	show	VERB
eurjchem-2225	127	4	the	the	DET
eurjchem-2225	127	5	dnorm	dnorm	NOUN
eurjchem-2225	127	6	surface	surface	NOUN
eurjchem-2225	127	7	mapped	map	VERB
eurjchem-2225	127	8	over	over	ADP
eurjchem-2225	127	9	the	the	DET
eurjchem-2225	127	10	range	range	NOUN
eurjchem-2225	127	11	of	of	ADP
eurjchem-2225	127	12	-0.4933	-0.4933	NOUN
eurjchem-2225	127	13	to	to	ADP
eurjchem-2225	127	14	1.6054	1.6054	NUM
eurjchem-2225	127	15	a.u	a.u	NOUN
eurjchem-2225	127	16	.	.	PUNCT
eurjchem-2225	128	1	the	the	DET
eurjchem-2225	128	2	dnorm	dnorm	NOUN
eurjchem-2225	128	3	surface	surface	NOUN
eurjchem-2225	128	4	represents	represent	VERB
eurjchem-2225	128	5	many	many	ADJ
eurjchem-2225	128	6	red	red	ADJ
eurjchem-2225	128	7	spots	spot	NOUN
eurjchem-2225	128	8	of	of	ADP
eurjchem-2225	128	9	numerous	numerous	ADJ
eurjchem-2225	128	10	sizes	size	NOUN
eurjchem-2225	128	11	and	and	CCONJ
eurjchem-2225	128	12	intensities	intensity	NOUN
eurjchem-2225	128	13	,	,	PUNCT
eurjchem-2225	128	14	indicating	indicate	VERB
eurjchem-2225	128	15	the	the	DET
eurjchem-2225	128	16	presence	presence	NOUN
eurjchem-2225	128	17	of	of	ADP
eurjchem-2225	128	18	dominant	dominant	ADJ
eurjchem-2225	128	19	interactions	interaction	NOUN
eurjchem-2225	128	20	containing	contain	VERB
eurjchem-2225	128	21	the	the	DET
eurjchem-2225	128	22	donor	donor	NOUN
eurjchem-2225	128	23	and	and	CCONJ
eurjchem-2225	128	24	acceptors	acceptor	NOUN
eurjchem-2225	128	25	.	.	PUNCT
eurjchem-2225	129	1	the	the	DET
eurjchem-2225	129	2	interaction	interaction	NOUN
eurjchem-2225	129	3	between	between	ADP
eurjchem-2225	129	4	the	the	DET
eurjchem-2225	129	5	hydrogen	hydrogen	NOUN
eurjchem-2225	129	6	atom	atom	NOUN
eurjchem-2225	129	7	of	of	ADP
eurjchem-2225	129	8	amine	amine	ADJ
eurjchem-2225	129	9	group	group	NOUN
eurjchem-2225	129	10	and	and	CCONJ
eurjchem-2225	129	11	its	its	PRON
eurjchem-2225	129	12	adjacent	adjacent	ADJ
eurjchem-2225	129	13	nitrogen	nitrogen	NOUN
eurjchem-2225	129	14	atom	atom	NOUN
eurjchem-2225	129	15	(	(	PUNCT
eurjchem-2225	129	16	n1	n1	NOUN
eurjchem-2225	129	17	-	-	PUNCT
eurjchem-2225	129	18	h12···n2	h12···n2	NOUN
eurjchem-2225	129	19	)	)	PUNCT
eurjchem-2225	129	20	forms	form	VERB
eurjchem-2225	129	21	a	a	DET
eurjchem-2225	129	22	dimer	dimer	NOUN
eurjchem-2225	129	23	(	(	PUNCT
eurjchem-2225	129	24	figure	figure	NOUN
eurjchem-2225	129	25	6	6	NUM
eurjchem-2225	129	26	)	)	PUNCT
eurjchem-2225	129	27	.	.	PUNCT
eurjchem-2225	130	1	there	there	PRON
eurjchem-2225	130	2	exists	exist	VERB
eurjchem-2225	130	3	another	another	DET
eurjchem-2225	130	4	red	red	ADJ
eurjchem-2225	130	5	spot	spot	NOUN
eurjchem-2225	130	6	on	on	ADP
eurjchem-2225	130	7	the	the	DET
eurjchem-2225	130	8	hs	hs	PROPN
eurjchem-2225	130	9	indicating	indicate	VERB
eurjchem-2225	130	10	an	an	DET
eurjchem-2225	130	11	intermolecular	intermolecular	ADJ
eurjchem-2225	130	12	contact	contact	NOUN
eurjchem-2225	130	13	n1	n1	NOUN
eurjchem-2225	130	14	-	-	PUNCT
eurjchem-2225	130	15	h11···o1	h11···o1	NOUN
eurjchem-2225	130	16	.	.	PUNCT
eurjchem-2225	131	1	figure	figure	NOUN
eurjchem-2225	131	2	7a	7a	NOUN
eurjchem-2225	131	3	shows	show	VERB
eurjchem-2225	131	4	the	the	DET
eurjchem-2225	131	5	shape	shape	NOUN
eurjchem-2225	131	6	index	index	NOUN
eurjchem-2225	131	7	map	map	NOUN
eurjchem-2225	131	8	produced	produce	VERB
eurjchem-2225	131	9	within	within	ADP
eurjchem-2225	131	10	the	the	DET
eurjchem-2225	131	11	range	range	NOUN
eurjchem-2225	131	12	-1	-1	ADP
eurjchem-2225	131	13	to	to	ADP
eurjchem-2225	131	14	1	1	NUM
eurjchem-2225	131	15	å	å	NOUN
eurjchem-2225	131	16	.	.	PUNCT
eurjchem-2225	132	1	the	the	DET
eurjchem-2225	132	2	convex	convex	ADJ
eurjchem-2225	132	3	blue	blue	ADJ
eurjchem-2225	132	4	portions	portion	NOUN
eurjchem-2225	132	5	indicate	indicate	VERB
eurjchem-2225	132	6	hydrogen	hydrogen	NOUN
eurjchem-2225	132	7	donor	donor	NOUN
eurjchem-2225	132	8	groups	group	NOUN
eurjchem-2225	132	9	,	,	PUNCT
eurjchem-2225	132	10	whereas	whereas	SCONJ
eurjchem-2225	132	11	the	the	DET
eurjchem-2225	132	12	concave	concave	ADJ
eurjchem-2225	132	13	red	red	ADJ
eurjchem-2225	132	14	parts	part	NOUN
eurjchem-2225	132	15	represent	represent	VERB
eurjchem-2225	132	16	hydrogen	hydrogen	NOUN
eurjchem-2225	132	17	acceptor	acceptor	NOUN
eurjchem-2225	132	18	groups	group	NOUN
eurjchem-2225	132	19	.	.	PUNCT
eurjchem-2225	133	1	the	the	DET
eurjchem-2225	133	2	nonexistence	nonexistence	NOUN
eurjchem-2225	133	3	of	of	ADP
eurjchem-2225	133	4	contiguous	contiguous	ADJ
eurjchem-2225	133	5	red	red	ADJ
eurjchem-2225	133	6	and	and	CCONJ
eurjchem-2225	133	7	blue	blue	ADJ
eurjchem-2225	133	8	triangles	triangle	NOUN
eurjchem-2225	133	9	on	on	ADP
eurjchem-2225	133	10	the	the	DET
eurjchem-2225	133	11	shape	shape	NOUN
eurjchem-2225	133	12	-	-	PUNCT
eurjchem-2225	133	13	index	index	NOUN
eurjchem-2225	133	14	plot	plot	NOUN
eurjchem-2225	133	15	indicates	indicate	VERB
eurjchem-2225	133	16	the	the	DET
eurjchem-2225	133	17	absence	absence	NOUN
eurjchem-2225	133	18	of	of	ADP
eurjchem-2225	133	19	π	π	PROPN
eurjchem-2225	133	20	-	-	PUNCT
eurjchem-2225	133	21	π	π	ADJ
eurjchem-2225	133	22	interactions	interaction	NOUN
eurjchem-2225	133	23	.	.	PUNCT
eurjchem-2225	134	1	the	the	DET
eurjchem-2225	134	2	curvedness	curvedness	ADJ
eurjchem-2225	134	3	map	map	NOUN
eurjchem-2225	134	4	,	,	PUNCT
eurjchem-2225	134	5	generated	generate	VERB
eurjchem-2225	134	6	in	in	ADP
eurjchem-2225	134	7	the	the	DET
eurjchem-2225	134	8	range	range	NOUN
eurjchem-2225	134	9	-4.0	-4.0	PROPN
eurjchem-2225	134	10	to	to	ADP
eurjchem-2225	134	11	4.0	4.0	NUM
eurjchem-2225	134	12	å	å	NOUN
eurjchem-2225	134	13	,	,	PUNCT
eurjchem-2225	134	14	as	as	SCONJ
eurjchem-2225	134	15	shown	show	VERB
eurjchem-2225	134	16	in	in	ADP
eurjchem-2225	134	17	figure	figure	NOUN
eurjchem-2225	134	18	7b	7b	NOUN
eurjchem-2225	134	19	,	,	PUNCT
eurjchem-2225	134	20	depicts	depict	VERB
eurjchem-2225	134	21	enormous	enormous	ADJ
eurjchem-2225	134	22	areas	area	NOUN
eurjchem-2225	134	23	of	of	ADP
eurjchem-2225	134	24	green	green	ADJ
eurjchem-2225	134	25	with	with	ADP
eurjchem-2225	134	26	no	no	DET
eurjchem-2225	134	27	flat	flat	ADJ
eurjchem-2225	134	28	(	(	PUNCT
eurjchem-2225	134	29	i.e.	i.e.	X
eurjchem-2225	134	30	planar	planar	ADJ
eurjchem-2225	134	31	)	)	PUNCT
eurjchem-2225	134	32	surface	surface	NOUN
eurjchem-2225	134	33	area	area	NOUN
eurjchem-2225	134	34	,	,	PUNCT
eurjchem-2225	134	35	whereas	whereas	SCONJ
eurjchem-2225	134	36	the	the	DET
eurjchem-2225	134	37	blue	blue	ADJ
eurjchem-2225	134	38	patches	patch	NOUN
eurjchem-2225	134	39	show	show	VERB
eurjchem-2225	134	40	areas	area	NOUN
eurjchem-2225	134	41	of	of	ADP
eurjchem-2225	134	42	curvature	curvature	NOUN
eurjchem-2225	134	43	.	.	PUNCT
eurjchem-2225	135	1	the	the	DET
eurjchem-2225	135	2	voids	voids	NOUN
eurjchem-2225	135	3	,	,	PUNCT
eurjchem-2225	135	4	as	as	SCONJ
eurjchem-2225	135	5	shown	show	VERB
eurjchem-2225	135	6	in	in	ADP
eurjchem-2225	135	7	the	the	DET
eurjchem-2225	135	8	crystal	crystal	NOUN
eurjchem-2225	135	9	structure	structure	NOUN
eurjchem-2225	135	10	(	(	PUNCT
eurjchem-2225	135	11	figure	figure	NOUN
eurjchem-2225	135	12	7c	7c	NUM
eurjchem-2225	135	13	)	)	PUNCT
eurjchem-2225	135	14	,	,	PUNCT
eurjchem-2225	135	15	have	have	AUX
eurjchem-2225	135	16	been	be	AUX
eurjchem-2225	135	17	found	find	VERB
eurjchem-2225	135	18	by	by	ADP
eurjchem-2225	135	19	building	build	VERB
eurjchem-2225	135	20	a	a	DET
eurjchem-2225	135	21	(	(	PUNCT
eurjchem-2225	135	22	0.002	0.002	NUM
eurjchem-2225	135	23	au	au	ADJ
eurjchem-2225	135	24	)	)	PUNCT
eurjchem-2225	135	25	isosurface	isosurface	NOUN
eurjchem-2225	135	26	of	of	ADP
eurjchem-2225	135	27	procrystal	procrystal	ADJ
eurjchem-2225	135	28	electron	electron	NOUN
eurjchem-2225	135	29	density	density	NOUN
eurjchem-2225	135	30	.	.	PUNCT
eurjchem-2225	136	1	this	this	DET
eurjchem-2225	136	2	isosurface	isosurface	NOUN
eurjchem-2225	136	3	is	be	AUX
eurjchem-2225	136	4	further	far	ADV
eurjchem-2225	136	5	used	use	VERB
eurjchem-2225	136	6	to	to	PART
eurjchem-2225	136	7	calculate	calculate	VERB
eurjchem-2225	136	8	the	the	DET
eurjchem-2225	136	9	empty	empty	ADJ
eurjchem-2225	136	10	space	space	NOUN
eurjchem-2225	136	11	by	by	ADP
eurjchem-2225	136	12	identifying	identify	VERB
eurjchem-2225	136	13	the	the	DET
eurjchem-2225	136	14	shape	shape	NOUN
eurjchem-2225	136	15	(	(	PUNCT
eurjchem-2225	136	16	form	form	NOUN
eurjchem-2225	136	17	)	)	PUNCT
eurjchem-2225	136	18	and	and	CCONJ
eurjchem-2225	136	19	size	size	NOUN
eurjchem-2225	136	20	of	of	ADP
eurjchem-2225	136	21	the	the	DET
eurjchem-2225	136	22	molecules	molecule	NOUN
eurjchem-2225	136	23	.	.	PUNCT
eurjchem-2225	137	1	this	this	PRON
eurjchem-2225	137	2	gives	give	VERB
eurjchem-2225	137	3	the	the	DET
eurjchem-2225	137	4	void	void	ADJ
eurjchem-2225	137	5	volume	volume	NOUN
eurjchem-2225	137	6	as	as	ADP
eurjchem-2225	137	7	464.13	464.13	NUM
eurjchem-2225	137	8	å3	å3	PROPN
eurjchem-2225	137	9	.	.	PUNCT
eurjchem-2225	138	1	with	with	ADP
eurjchem-2225	138	2	a	a	DET
eurjchem-2225	138	3	unit	unit	NOUN
eurjchem-2225	138	4	cell	cell	NOUN
eurjchem-2225	138	5	volume	volume	NOUN
eurjchem-2225	138	6	of	of	ADP
eurjchem-2225	138	7	1886(2	1886(2	NUM
eurjchem-2225	138	8	)	)	PUNCT
eurjchem-2225	138	9	å3	å3	NOUN
eurjchem-2225	138	10	(	(	PUNCT
eurjchem-2225	138	11	table	table	NOUN
eurjchem-2225	138	12	1	1	NUM
eurjchem-2225	138	13	)	)	PUNCT
eurjchem-2225	138	14	,	,	PUNCT
eurjchem-2225	138	15	the	the	DET
eurjchem-2225	138	16	approximated	approximate	VERB
eurjchem-2225	138	17	void	void	ADJ
eurjchem-2225	138	18	volume	volume	NOUN
eurjchem-2225	138	19	is	be	AUX
eurjchem-2225	138	20	24.6	24.6	NUM
eurjchem-2225	138	21	%	%	NOUN
eurjchem-2225	138	22	of	of	ADP
eurjchem-2225	138	23	the	the	DET
eurjchem-2225	138	24	entire	entire	ADJ
eurjchem-2225	138	25	unit	unit	NOUN
eurjchem-2225	138	26	cell	cell	NOUN
eurjchem-2225	138	27	volume	volume	NOUN
eurjchem-2225	138	28	.	.	PUNCT
eurjchem-2225	139	1	the	the	DET
eurjchem-2225	139	2	overall	overall	ADJ
eurjchem-2225	139	3	two	two	NUM
eurjchem-2225	139	4	-	-	PUNCT
eurjchem-2225	139	5	dimensional	dimensional	ADJ
eurjchem-2225	139	6	fps	fps	NOUN
eurjchem-2225	139	7	with	with	ADP
eurjchem-2225	139	8	contacts	contact	NOUN
eurjchem-2225	139	9	divided	divide	VERB
eurjchem-2225	139	10	into	into	ADP
eurjchem-2225	139	11	h···h	h···h	PROPN
eurjchem-2225	139	12	,	,	PUNCT
eurjchem-2225	139	13	h···o	h···o	PROPN
eurjchem-2225	139	14	/	/	SYM
eurjchem-2225	139	15	o···h	o···h	PROPN
eurjchem-2225	139	16	,	,	PUNCT
eurjchem-2225	139	17	h···c	h···c	PROPN
eurjchem-2225	139	18	/	/	SYM
eurjchem-2225	139	19	c···h	c···h	PROPN
eurjchem-2225	139	20	,	,	PUNCT
eurjchem-2225	139	21	h···n	h···n	PROPN
eurjchem-2225	139	22	/	/	SYM
eurjchem-2225	139	23	n···h	n···h	PROPN
eurjchem-2225	139	24	,	,	PUNCT
eurjchem-2225	139	25	o···n	o···n	PROPN
eurjchem-2225	139	26	/	/	SYM
eurjchem-2225	139	27	n···o	n···o	PROPN
eurjchem-2225	139	28	,	,	PUNCT
eurjchem-2225	139	29	n···n	n···n	PROPN
eurjchem-2225	139	30	,	,	PUNCT
eurjchem-2225	139	31	and	and	CCONJ
eurjchem-2225	139	32	c···n	c···n	PROPN
eurjchem-2225	139	33	/	/	SYM
eurjchem-2225	139	34	n···c	n···c	PROPN
eurjchem-2225	139	35	,	,	PUNCT
eurjchem-2225	139	36	with	with	ADP
eurjchem-2225	139	37	their	their	PRON
eurjchem-2225	139	38	respective	respective	ADJ
eurjchem-2225	139	39	contributions	contribution	NOUN
eurjchem-2225	139	40	to	to	ADP
eurjchem-2225	139	41	the	the	DET
eurjchem-2225	139	42	hs	hs	PROPN
eurjchem-2225	139	43	are	be	AUX
eurjchem-2225	139	44	shown	show	VERB
eurjchem-2225	139	45	in	in	ADP
eurjchem-2225	139	46	figure	figure	NOUN
eurjchem-2225	139	47	8	8	NUM
eurjchem-2225	139	48	.	.	PUNCT
eurjchem-2225	140	1	the	the	DET
eurjchem-2225	140	2	h···h	h···h	PROPN
eurjchem-2225	140	3	interactions	interaction	NOUN
eurjchem-2225	140	4	,	,	PUNCT
eurjchem-2225	140	5	accounting	account	VERB
eurjchem-2225	140	6	for	for	ADP
eurjchem-2225	140	7	38.9	38.9	NUM
eurjchem-2225	140	8	%	%	NOUN
eurjchem-2225	140	9	of	of	ADP
eurjchem-2225	140	10	the	the	DET
eurjchem-2225	140	11	total	total	ADJ
eurjchem-2225	140	12	crystal	crystal	NOUN
eurjchem-2225	140	13	packing	packing	NOUN
eurjchem-2225	140	14	,	,	PUNCT
eurjchem-2225	140	15	are	be	AUX
eurjchem-2225	140	16	the	the	DET
eurjchem-2225	140	17	most	most	ADV
eurjchem-2225	140	18	significant	significant	ADJ
eurjchem-2225	140	19	intermolecular	intermolecular	ADJ
eurjchem-2225	140	20	interactions	interaction	NOUN
eurjchem-2225	140	21	.	.	PUNCT
eurjchem-2225	141	1	the	the	DET
eurjchem-2225	141	2	h···n	h···n	PROPN
eurjchem-2225	141	3	/	/	SYM
eurjchem-2225	141	4	n···h	n···h	PROPN
eurjchem-2225	141	5	interactions	interaction	NOUN
eurjchem-2225	141	6	resulting	result	VERB
eurjchem-2225	141	7	from	from	ADP
eurjchem-2225	141	8	intermolecular	intermolecular	ADJ
eurjchem-2225	141	9	n	n	CCONJ
eurjchem-2225	141	10	-	-	PUNCT
eurjchem-2225	141	11	h···n	h···n	NOUN
eurjchem-2225	141	12	hydrogen	hydrogen	NOUN
eurjchem-2225	141	13	bonding	bonding	NOUN
eurjchem-2225	141	14	contribute	contribute	VERB
eurjchem-2225	141	15	33.9	33.9	NUM
eurjchem-2225	141	16	%	%	NOUN
eurjchem-2225	141	17	to	to	ADP
eurjchem-2225	141	18	the	the	DET
eurjchem-2225	141	19	hs	hs	PROPN
eurjchem-2225	141	20	and	and	CCONJ
eurjchem-2225	141	21	are	be	AUX
eurjchem-2225	141	22	represented	represent	VERB
eurjchem-2225	141	23	by	by	ADP
eurjchem-2225	141	24	a	a	DET
eurjchem-2225	141	25	pair	pair	NOUN
eurjchem-2225	141	26	of	of	ADP
eurjchem-2225	141	27	strong	strong	ADJ
eurjchem-2225	141	28	spikes	spike	NOUN
eurjchem-2225	141	29	in	in	ADP
eurjchem-2225	141	30	the	the	DET
eurjchem-2225	141	31	area	area	NOUN
eurjchem-2225	141	32	de	de	X
eurjchem-2225	141	33	+	+	X
eurjchem-2225	141	34	di	di	X
eurjchem-2225	141	35	~	~	PUNCT
eurjchem-2225	141	36	2.6	2.6	NUM
eurjchem-2225	141	37	å	å	X
eurjchem-2225	141	38	(	(	PUNCT
eurjchem-2225	141	39	figure	figure	NOUN
eurjchem-2225	141	40	8)	8)	NUM
eurjchem-2225	141	41	.	.	PUNCT
eurjchem-2225	142	1	the	the	DET
eurjchem-2225	142	2	pair	pair	NOUN
eurjchem-2225	142	3	of	of	ADP
eurjchem-2225	142	4	wings	wing	NOUN
eurjchem-2225	142	5	in	in	ADP
eurjchem-2225	142	6	the	the	DET
eurjchem-2225	142	7	fp	fp	ADJ
eurjchem-2225	142	8	plots	plot	NOUN
eurjchem-2225	142	9	demarcated	demarcate	VERB
eurjchem-2225	142	10	into	into	ADP
eurjchem-2225	142	11	h···c	h···c	PROPN
eurjchem-2225	142	12	/	/	SYM
eurjchem-2225	142	13	c···h	c···h	PROPN
eurjchem-2225	142	14	contacts	contact	NOUN
eurjchem-2225	142	15	contribute	contribute	VERB
eurjchem-2225	142	16	19.2	19.2	NUM
eurjchem-2225	142	17	%	%	NOUN
eurjchem-2225	142	18	to	to	ADP
eurjchem-2225	142	19	the	the	DET
eurjchem-2225	142	20	hs	hs	PROPN
eurjchem-2225	142	21	,	,	PUNCT
eurjchem-2225	142	22	have	have	VERB
eurjchem-2225	142	23	a	a	DET
eurjchem-2225	142	24	roughly	roughly	ADV
eurjchem-2225	142	25	symmetrical	symmetrical	ADJ
eurjchem-2225	142	26	distribution	distribution	NOUN
eurjchem-2225	142	27	of	of	ADP
eurjchem-2225	142	28	points	point	NOUN
eurjchem-2225	142	29	(	(	PUNCT
eurjchem-2225	142	30	with	with	ADP
eurjchem-2225	142	31	de	de	X
eurjchem-2225	142	32	+	+	X
eurjchem-2225	142	33	di	di	X
eurjchem-2225	142	34	~	~	PUNCT
eurjchem-2225	142	35	2.69	2.69	NUM
eurjchem-2225	142	36	å	å	NOUN
eurjchem-2225	142	37	)	)	PUNCT
eurjchem-2225	142	38	.	.	PUNCT
eurjchem-2225	143	1	similarly	similarly	ADV
eurjchem-2225	143	2	,	,	PUNCT
eurjchem-2225	143	3	h···o/	h···o/	NOUN
eurjchem-2225	143	4	o···h	o···h	NOUN
eurjchem-2225	143	5	contributes	contribute	VERB
eurjchem-2225	143	6	6.2	6.2	NUM
eurjchem-2225	143	7	%	%	NOUN
eurjchem-2225	143	8	to	to	ADP
eurjchem-2225	143	9	the	the	DET
eurjchem-2225	143	10	hs	hs	PROPN
eurjchem-2225	143	11	.	.	PROPN
eurjchem-2225	143	12	3.2.4	3.2.4	NUM
eurjchem-2225	143	13	.	.	PUNCT
eurjchem-2225	144	1	energy	energy	NOUN
eurjchem-2225	144	2	framework	framework	NOUN
eurjchem-2225	144	3	analysis	analysis	NOUN
eurjchem-2225	144	4	the	the	DET
eurjchem-2225	144	5	b3lyp/6	b3lyp/6	NOUN
eurjchem-2225	144	6	-	-	NOUN
eurjchem-2225	144	7	311g(d	311g(d	NUM
eurjchem-2225	144	8	,	,	PUNCT
eurjchem-2225	144	9	p	p	NOUN
eurjchem-2225	144	10	)	)	PUNCT
eurjchem-2225	144	11	energy	energy	NOUN
eurjchem-2225	144	12	model	model	NOUN
eurjchem-2225	144	13	(	(	PUNCT
eurjchem-2225	144	14	as	as	ADP
eurjchem-2225	144	15	available	available	ADJ
eurjchem-2225	144	16	in	in	ADP
eurjchem-2225	144	17	crystal	crystal	PROPN
eurjchem-2225	144	18	explorer	explorer	PROPN
eurjchem-2225	144	19	21.5	21.5	NUM
eurjchem-2225	144	20	)	)	PUNCT
eurjchem-2225	144	21	has	have	AUX
eurjchem-2225	144	22	been	be	AUX
eurjchem-2225	144	23	employed	employ	VERB
eurjchem-2225	144	24	for	for	ADP
eurjchem-2225	144	25	the	the	DET
eurjchem-2225	144	26	computation	computation	NOUN
eurjchem-2225	144	27	of	of	ADP
eurjchem-2225	144	28	various	various	ADJ
eurjchem-2225	144	29	intermolecular	intermolecular	ADJ
eurjchem-2225	144	30	interaction	interaction	NOUN
eurjchem-2225	144	31	energies	energy	NOUN
eurjchem-2225	144	32	as	as	ADV
eurjchem-2225	144	33	well	well	ADV
eurjchem-2225	144	34	as	as	ADP
eurjchem-2225	144	35	the	the	DET
eurjchem-2225	144	36	total	total	ADJ
eurjchem-2225	144	37	interaction	interaction	NOUN
eurjchem-2225	144	38	energy	energy	NOUN
eurjchem-2225	144	39	between	between	ADP
eurjchem-2225	144	40	the	the	DET
eurjchem-2225	144	41	molecules	molecule	NOUN
eurjchem-2225	144	42	.	.	PUNCT
eurjchem-2225	145	1	the	the	DET
eurjchem-2225	145	2	total	total	ADJ
eurjchem-2225	145	3	interaction	interaction	NOUN
eurjchem-2225	145	4	energy	energy	NOUN
eurjchem-2225	145	5	(	(	PUNCT
eurjchem-2225	145	6	etot	etot	NOUN
eurjchem-2225	145	7	)	)	PUNCT
eurjchem-2225	145	8	of	of	ADP
eurjchem-2225	145	9	the	the	DET
eurjchem-2225	145	10	molecule	molecule	NOUN
eurjchem-2225	145	11	is	be	AUX
eurjchem-2225	145	12	the	the	DET
eurjchem-2225	145	13	sum	sum	NOUN
eurjchem-2225	145	14	of	of	ADP
eurjchem-2225	145	15	its	its	PRON
eurjchem-2225	145	16	classical	classical	ADJ
eurjchem-2225	145	17	electrostatic	electrostatic	ADJ
eurjchem-2225	145	18	/	/	SYM
eurjchem-2225	145	19	coulomb	coulomb	NOUN
eurjchem-2225	145	20	energy	energy	NOUN
eurjchem-2225	145	21	(	(	PUNCT
eurjchem-2225	145	22	eele	eele	PROPN
eurjchem-2225	145	23	)	)	PUNCT
eurjchem-2225	145	24	,	,	PUNCT
eurjchem-2225	145	25	polarization	polarization	NOUN
eurjchem-2225	145	26	energy	energy	NOUN
eurjchem-2225	145	27	(	(	PUNCT
eurjchem-2225	145	28	epol	epol	NOUN
eurjchem-2225	145	29	)	)	PUNCT
eurjchem-2225	145	30	,	,	PUNCT
eurjchem-2225	145	31	dispersion	dispersion	NOUN
eurjchem-2225	145	32	energy	energy	NOUN
eurjchem-2225	145	33	(	(	PUNCT
eurjchem-2225	145	34	edisp	edisp	NOUN
eurjchem-2225	145	35	)	)	PUNCT
eurjchem-2225	145	36	,	,	PUNCT
eurjchem-2225	145	37	and	and	CCONJ
eurjchem-2225	145	38	exchange	exchange	NOUN
eurjchem-2225	145	39	repulsion	repulsion	NOUN
eurjchem-2225	145	40	energy	energy	NOUN
eurjchem-2225	145	41	(	(	PUNCT
eurjchem-2225	145	42	erep	erep	NOUN
eurjchem-2225	145	43	)	)	PUNCT
eurjchem-2225	145	44	along	along	ADP
eurjchem-2225	145	45	with	with	ADP
eurjchem-2225	145	46	their	their	PRON
eurjchem-2225	145	47	scale	scale	NOUN
eurjchem-2225	145	48	factors	factor	NOUN
eurjchem-2225	145	49	of	of	ADP
eurjchem-2225	145	50	1.057	1.057	NUM
eurjchem-2225	145	51	,	,	PUNCT
eurjchem-2225	145	52	0.740	0.740	NUM
eurjchem-2225	145	53	,	,	PUNCT
eurjchem-2225	145	54	0.871	0.871	NUM
eurjchem-2225	145	55	,	,	PUNCT
eurjchem-2225	145	56	and	and	CCONJ
eurjchem-2225	145	57	0.618	0.618	NUM
eurjchem-2225	145	58	,	,	PUNCT
eurjchem-2225	145	59	respectively	respectively	ADV
eurjchem-2225	145	60	[	[	X
eurjchem-2225	145	61	41	41	NUM
eurjchem-2225	145	62	]	]	PUNCT
eurjchem-2225	145	63	.	.	PUNCT
eurjchem-2225	146	1	sharma	sharma	PROPN
eurjchem-2225	146	2	et	et	PROPN
eurjchem-2225	146	3	al	al	PROPN
eurjchem-2225	146	4	.	.	PUNCT
eurjchem-2225	146	5	/	/	SYM
eurjchem-2225	146	6	european	european	PROPN
eurjchem-2225	146	7	journal	journal	PROPN
eurjchem-2225	146	8	of	of	ADP
eurjchem-2225	146	9	chemistry	chemistry	NOUN
eurjchem-2225	146	10	13	13	NUM
eurjchem-2225	146	11	(	(	PUNCT
eurjchem-2225	146	12	2	2	NUM
eurjchem-2225	146	13	)	)	PUNCT
eurjchem-2225	146	14	(	(	PUNCT
eurjchem-2225	146	15	2022	2022	NUM
eurjchem-2225	146	16	)	)	PUNCT
eurjchem-2225	146	17	135	135	NUM
eurjchem-2225	146	18	-	-	SYM
eurjchem-2225	146	19	144	144	NUM
eurjchem-2225	146	20	141	141	NUM
eurjchem-2225	146	21	2022	2022	NUM
eurjchem-2225	146	22	–	–	PUNCT
eurjchem-2225	146	23	european	european	ADJ
eurjchem-2225	146	24	journal	journal	NOUN
eurjchem-2225	146	25	of	of	ADP
eurjchem-2225	146	26	chemistry	chemistry	NOUN
eurjchem-2225	146	27	–	–	PUNCT
eurjchem-2225	146	28	cc	cc	NOUN
eurjchem-2225	146	29	by	by	ADP
eurjchem-2225	146	30	nc	nc	PROPN
eurjchem-2225	146	31	–	–	PUNCT
eurjchem-2225	146	32	doi	doi	PROPN
eurjchem-2225	146	33	:	:	PUNCT
eurjchem-2225	146	34	10.5155	10.5155	NUM
eurjchem-2225	146	35	/	/	SYM
eurjchem-2225	146	36	eurjchem.13.2.135	eurjchem.13.2.135	NOUN
eurjchem-2225	146	37	-	-	PUNCT
eurjchem-2225	146	38	144.2225	144.2225	NUM
eurjchem-2225	146	39	table	table	NOUN
eurjchem-2225	146	40	6	6	NUM
eurjchem-2225	146	41	.	.	PUNCT
eurjchem-2225	147	1	different	different	ADJ
eurjchem-2225	147	2	interaction	interaction	NOUN
eurjchem-2225	147	3	energies	energy	NOUN
eurjchem-2225	147	4	of	of	ADP
eurjchem-2225	147	5	the	the	DET
eurjchem-2225	147	6	molecular	molecular	ADJ
eurjchem-2225	147	7	pairs	pair	NOUN
eurjchem-2225	147	8	in	in	ADP
eurjchem-2225	147	9	kj	kj	PROPN
eurjchem-2225	147	10	/	/	SYM
eurjchem-2225	147	11	mol	mol	PROPN
eurjchem-2225	147	12	.	.	PUNCT
eurjchem-2225	148	1	n	n	PROPN
eurjchem-2225	148	2	symmetry	symmetry	NOUN
eurjchem-2225	148	3	operation	operation	NOUN
eurjchem-2225	148	4	centroid	centroid	NOUN
eurjchem-2225	148	5	distance	distance	NOUN
eurjchem-2225	148	6	(	(	PUNCT
eurjchem-2225	148	7	r	r	NOUN
eurjchem-2225	148	8	)	)	PUNCT
eurjchem-2225	148	9	electron	electron	NOUN
eurjchem-2225	148	10	density	density	NOUN
eurjchem-2225	148	11	eele	eele	PROPN
eurjchem-2225	148	12	epol	epol	PROPN
eurjchem-2225	148	13	edis	edis	PROPN
eurjchem-2225	148	14	erep	erep	PROPN
eurjchem-2225	148	15	etot	etot	VERB
eurjchem-2225	148	16	1	1	NUM
eurjchem-2225	148	17	-x	-x	X
eurjchem-2225	148	18	,	,	PUNCT
eurjchem-2225	148	19	-y	-y	PROPN
eurjchem-2225	148	20	,	,	PUNCT
eurjchem-2225	148	21	-z	-z	PROPN
eurjchem-2225	148	22	12.25	12.25	NUM
eurjchem-2225	148	23	b3lyp/6	b3lyp/6	NOUN
eurjchem-2225	148	24	-	-	NOUN
eurjchem-2225	148	25	31g(d	31g(d	PROPN
eurjchem-2225	148	26	,	,	PUNCT
eurjchem-2225	148	27	p	p	NOUN
eurjchem-2225	148	28	)	)	PUNCT
eurjchem-2225	148	29	3.2	3.2	NUM
eurjchem-2225	148	30	-0.6	-0.6	NOUN
eurjchem-2225	148	31	-7.1	-7.1	PROPN
eurjchem-2225	148	32	0.0	0.0	NUM
eurjchem-2225	148	33	-3.3	-3.3	NUM
eurjchem-2225	148	34	1	1	NUM
eurjchem-2225	148	35	-x	-x	NUM
eurjchem-2225	148	36	,	,	PUNCT
eurjchem-2225	148	37	-y	-y	PROPN
eurjchem-2225	148	38	,	,	PUNCT
eurjchem-2225	148	39	-z	-z	PROPN
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eurjchem-2225	148	41	b3lyp/6	b3lyp/6	NOUN
eurjchem-2225	148	42	-	-	NOUN
eurjchem-2225	148	43	31g(d	31g(d	PROPN
eurjchem-2225	148	44	,	,	PUNCT
eurjchem-2225	148	45	p	p	NOUN
eurjchem-2225	148	46	)	)	PUNCT
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eurjchem-2225	148	48	-2.2	-2.2	PUNCT
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eurjchem-2225	148	50	3.0	3.0	NUM
eurjchem-2225	148	51	-21.6	-21.6	NUM
eurjchem-2225	148	52	2	2	NUM
eurjchem-2225	148	53	x	x	NOUN
eurjchem-2225	148	54	,	,	PUNCT
eurjchem-2225	148	55	-y+1/2	-y+1/2	PROPN
eurjchem-2225	148	56	,	,	PUNCT
eurjchem-2225	148	57	z+1/2	z+1/2	PROPN
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eurjchem-2225	148	59	b3lyp/6	b3lyp/6	NOUN
eurjchem-2225	148	60	-	-	NOUN
eurjchem-2225	148	61	31g(d	31g(d	PROPN
eurjchem-2225	148	62	,	,	PUNCT
eurjchem-2225	148	63	p	p	NOUN
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eurjchem-2225	148	69	-16.1	-16.1	PROPN
eurjchem-2225	148	70	2	2	NUM
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eurjchem-2225	148	72	,	,	PUNCT
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eurjchem-2225	148	77	b3lyp/6	b3lyp/6	NOUN
eurjchem-2225	148	78	-	-	NOUN
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eurjchem-2225	148	80	,	,	PUNCT
eurjchem-2225	148	81	p	p	NOUN
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eurjchem-2225	148	84	-1.6	-1.6	AUX
eurjchem-2225	148	85	-23.2	-23.2	NUM
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eurjchem-2225	148	87	-18.8	-18.8	NOUN
eurjchem-2225	148	88	1	1	NUM
eurjchem-2225	148	89	-x	-x	NOUN
eurjchem-2225	148	90	,	,	PUNCT
eurjchem-2225	148	91	-y	-y	PROPN
eurjchem-2225	148	92	,	,	PUNCT
eurjchem-2225	148	93	-z	-z	PROPN
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eurjchem-2225	148	95	b3lyp/6	b3lyp/6	NOUN
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eurjchem-2225	148	98	,	,	PUNCT
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eurjchem-2225	148	101	-12.7	-12.7	X
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eurjchem-2225	148	103	-68.1	-68.1	ADP
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eurjchem-2225	148	106	2	2	NUM
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eurjchem-2225	148	108	,	,	PUNCT
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eurjchem-2225	148	110	,	,	PUNCT
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eurjchem-2225	148	113	b3lyp/6	b3lyp/6	NOUN
eurjchem-2225	148	114	-	-	NOUN
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eurjchem-2225	148	116	,	,	PUNCT
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eurjchem-2225	148	124	2	2	NUM
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eurjchem-2225	148	126	,	,	PUNCT
eurjchem-2225	148	127	y	y	PROPN
eurjchem-2225	148	128	,	,	PUNCT
eurjchem-2225	148	129	z	z	PROPN
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eurjchem-2225	148	131	b3lyp/6	b3lyp/6	NOUN
eurjchem-2225	148	132	-	-	NOUN
eurjchem-2225	148	133	31g(d	31g(d	PROPN
eurjchem-2225	148	134	,	,	PUNCT
eurjchem-2225	148	135	p	p	NOUN
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eurjchem-2225	149	2	40.6	40.6	NUM
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eurjchem-2225	149	4	2	2	NUM
eurjchem-2225	149	5	x	x	NOUN
eurjchem-2225	149	6	,	,	PUNCT
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eurjchem-2225	149	8	,	,	PUNCT
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eurjchem-2225	149	12	-	-	NOUN
eurjchem-2225	149	13	31g(d	31g(d	PROPN
eurjchem-2225	149	14	,	,	PUNCT
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eurjchem-2225	149	16	)	)	PUNCT
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eurjchem-2225	149	20	0.8	0.8	NUM
eurjchem-2225	149	21	-1.2	-1.2	NUM
eurjchem-2225	149	22	1	1	NUM
eurjchem-2225	149	23	-x	-x	NUM
eurjchem-2225	149	24	,	,	PUNCT
eurjchem-2225	149	25	-y	-y	PROPN
eurjchem-2225	149	26	,	,	PUNCT
eurjchem-2225	149	27	-z	-z	PROPN
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eurjchem-2225	149	30	-	-	NOUN
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eurjchem-2225	149	32	,	,	PUNCT
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eurjchem-2225	149	41	8	8	NUM
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eurjchem-2225	149	44	-	-	PUNCT
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eurjchem-2225	149	47	plots	plot	NOUN
eurjchem-2225	149	48	showing	show	VERB
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eurjchem-2225	149	50	percentage	percentage	NOUN
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eurjchem-2225	149	52	contacts	contact	NOUN
eurjchem-2225	149	53	that	that	PRON
eurjchem-2225	149	54	contribute	contribute	VERB
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eurjchem-2225	149	57	total	total	ADJ
eurjchem-2225	149	58	hirshfeld	hirshfeld	PROPN
eurjchem-2225	149	59	surface	surface	PROPN
eurjchem-2225	149	60	area	area	NOUN
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eurjchem-2225	150	1	(	(	PUNCT
eurjchem-2225	150	2	a	a	X
eurjchem-2225	150	3	)	)	PUNCT
eurjchem-2225	150	4	(	(	PUNCT
eurjchem-2225	150	5	b	b	X
eurjchem-2225	150	6	)	)	PUNCT
eurjchem-2225	150	7	(	(	PUNCT
eurjchem-2225	150	8	c	c	X
eurjchem-2225	150	9	)	)	PUNCT
eurjchem-2225	150	10	figure	figure	NOUN
eurjchem-2225	150	11	9	9	NUM
eurjchem-2225	150	12	.	.	PUNCT
eurjchem-2225	151	1	the	the	DET
eurjchem-2225	151	2	graphical	graphical	ADJ
eurjchem-2225	151	3	representation	representation	NOUN
eurjchem-2225	151	4	of	of	ADP
eurjchem-2225	151	5	energy	energy	NOUN
eurjchem-2225	151	6	frameworks	framework	NOUN
eurjchem-2225	151	7	along	along	ADP
eurjchem-2225	151	8	b	b	NOUN
eurjchem-2225	151	9	-	-	PUNCT
eurjchem-2225	151	10	axis	axis	NOUN
eurjchem-2225	151	11	:	:	PUNCT
eurjchem-2225	151	12	(	(	PUNCT
eurjchem-2225	151	13	a	a	X
eurjchem-2225	151	14	)	)	PUNCT
eurjchem-2225	151	15	coulomb	coulomb	NOUN
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eurjchem-2225	151	17	energy	energy	NOUN
eurjchem-2225	151	18	(	(	PUNCT
eurjchem-2225	151	19	red	red	ADJ
eurjchem-2225	151	20	)	)	PUNCT
eurjchem-2225	151	21	,	,	PUNCT
eurjchem-2225	151	22	(	(	PUNCT
eurjchem-2225	151	23	b	b	X
eurjchem-2225	151	24	)	)	PUNCT
eurjchem-2225	151	25	dispersion	dispersion	NOUN
eurjchem-2225	151	26	interaction	interaction	NOUN
eurjchem-2225	151	27	energy	energy	NOUN
eurjchem-2225	151	28	(	(	PUNCT
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eurjchem-2225	151	30	)	)	PUNCT
eurjchem-2225	151	31	and	and	CCONJ
eurjchem-2225	151	32	(	(	PUNCT
eurjchem-2225	151	33	c	c	NOUN
eurjchem-2225	151	34	)	)	PUNCT
eurjchem-2225	151	35	total	total	ADJ
eurjchem-2225	151	36	interaction	interaction	NOUN
eurjchem-2225	151	37	energy	energy	NOUN
eurjchem-2225	151	38	(	(	PUNCT
eurjchem-2225	151	39	blue	blue	ADJ
eurjchem-2225	151	40	)	)	PUNCT
eurjchem-2225	151	41	.	.	PUNCT
eurjchem-2225	152	1	to	to	PART
eurjchem-2225	152	2	make	make	VERB
eurjchem-2225	152	3	the	the	DET
eurjchem-2225	152	4	figure	figure	NOUN
eurjchem-2225	152	5	clear	clear	ADJ
eurjchem-2225	152	6	,	,	PUNCT
eurjchem-2225	152	7	the	the	DET
eurjchem-2225	152	8	inconsiderable	inconsiderable	ADJ
eurjchem-2225	152	9	contacts	contact	NOUN
eurjchem-2225	152	10	weaker	weak	ADJ
eurjchem-2225	152	11	than	than	ADP
eurjchem-2225	152	12	the	the	DET
eurjchem-2225	152	13	threshold	threshold	NOUN
eurjchem-2225	152	14	energy	energy	NOUN
eurjchem-2225	152	15	(	(	PUNCT
eurjchem-2225	152	16	10	10	NUM
eurjchem-2225	152	17	kcal	kcal	NOUN
eurjchem-2225	152	18	/	/	SYM
eurjchem-2225	152	19	mol	mol	NOUN
eurjchem-2225	152	20	)	)	PUNCT
eurjchem-2225	152	21	have	have	AUX
eurjchem-2225	152	22	been	be	AUX
eurjchem-2225	152	23	neglected	neglect	VERB
eurjchem-2225	152	24	.	.	PUNCT
eurjchem-2225	153	1	the	the	DET
eurjchem-2225	153	2	cylinder	cylinder	NOUN
eurjchem-2225	153	3	-	-	PUNCT
eurjchem-2225	153	4	shaped	shape	VERB
eurjchem-2225	153	5	energy	energy	NOUN
eurjchem-2225	153	6	frameworks	framework	NOUN
eurjchem-2225	153	7	represent	represent	VERB
eurjchem-2225	153	8	the	the	DET
eurjchem-2225	153	9	relative	relative	ADJ
eurjchem-2225	153	10	strength	strength	NOUN
eurjchem-2225	153	11	in	in	ADP
eurjchem-2225	153	12	the	the	DET
eurjchem-2225	153	13	interaction	interaction	NOUN
eurjchem-2225	153	14	energies	energy	NOUN
eurjchem-2225	153	15	and	and	CCONJ
eurjchem-2225	153	16	also	also	ADV
eurjchem-2225	153	17	provide	provide	VERB
eurjchem-2225	153	18	information	information	NOUN
eurjchem-2225	153	19	on	on	ADP
eurjchem-2225	153	20	their	their	PRON
eurjchem-2225	153	21	role	role	NOUN
eurjchem-2225	153	22	in	in	ADP
eurjchem-2225	153	23	the	the	DET
eurjchem-2225	153	24	stabilization	stabilization	NOUN
eurjchem-2225	153	25	of	of	ADP
eurjchem-2225	153	26	the	the	DET
eurjchem-2225	153	27	crystal	crystal	NOUN
eurjchem-2225	153	28	packing	packing	NOUN
eurjchem-2225	153	29	(	(	PUNCT
eurjchem-2225	153	30	figure	figure	NOUN
eurjchem-2225	153	31	9	9	NUM
eurjchem-2225	153	32	)	)	PUNCT
eurjchem-2225	153	33	.	.	PUNCT
eurjchem-2225	154	1	from	from	ADP
eurjchem-2225	154	2	table	table	NOUN
eurjchem-2225	154	3	6	6	NUM
eurjchem-2225	154	4	,	,	PUNCT
eurjchem-2225	154	5	it	it	PRON
eurjchem-2225	154	6	is	be	AUX
eurjchem-2225	154	7	quite	quite	ADV
eurjchem-2225	154	8	evident	evident	ADJ
eurjchem-2225	154	9	that	that	SCONJ
eurjchem-2225	154	10	the	the	DET
eurjchem-2225	154	11	dispersion	dispersion	NOUN
eurjchem-2225	154	12	force	force	NOUN
eurjchem-2225	154	13	plays	play	VERB
eurjchem-2225	154	14	a	a	DET
eurjchem-2225	154	15	dominant	dominant	ADJ
eurjchem-2225	154	16	role	role	NOUN
eurjchem-2225	154	17	,	,	PUNCT
eurjchem-2225	154	18	having	have	VERB
eurjchem-2225	154	19	a	a	DET
eurjchem-2225	154	20	maximum	maximum	ADJ
eurjchem-2225	154	21	energy	energy	NOUN
eurjchem-2225	154	22	of	of	ADP
eurjchem-2225	154	23	-219.6	-219.6	PROPN
eurjchem-2225	154	24	kj	kj	PROPN
eurjchem-2225	154	25	/	/	SYM
eurjchem-2225	154	26	mol	mol	PROPN
eurjchem-2225	154	27	,	,	PUNCT
eurjchem-2225	154	28	while	while	SCONJ
eurjchem-2225	154	29	the	the	DET
eurjchem-2225	154	30	total	total	ADJ
eurjchem-2225	154	31	interaction	interaction	NOUN
eurjchem-2225	154	32	energy	energy	NOUN
eurjchem-2225	154	33	is	be	AUX
eurjchem-2225	154	34	256.9	256.9	NUM
eurjchem-2225	154	35	kj	kj	PROPN
eurjchem-2225	154	36	/	/	SYM
eurjchem-2225	154	37	mol	mol	NOUN
eurjchem-2225	154	38	.	.	PROPN
eurjchem-2225	155	1	3.2.5	3.2.5	NUM
eurjchem-2225	155	2	.	.	X
eurjchem-2225	156	1	molecular	molecular	ADJ
eurjchem-2225	156	2	docking	docking	NOUN
eurjchem-2225	156	3	analysis	analysis	NOUN
eurjchem-2225	156	4	the	the	DET
eurjchem-2225	156	5	adtnt	adtnt	ADJ
eurjchem-2225	156	6	-	-	PUNCT
eurjchem-2225	156	7	dna	dna	PROPN
eurjchem-2225	156	8	gyrase	gyrase	NOUN
eurjchem-2225	156	9	complex	complex	NOUN
eurjchem-2225	156	10	is	be	AUX
eurjchem-2225	156	11	stabilized	stabilize	VERB
eurjchem-2225	156	12	by	by	ADP
eurjchem-2225	156	13	eight	eight	NUM
eurjchem-2225	156	14	hydrogen	hydrogen	NOUN
eurjchem-2225	156	15	interactions	interaction	NOUN
eurjchem-2225	156	16	with	with	ADP
eurjchem-2225	156	17	residues	residue	NOUN
eurjchem-2225	156	18	asn54	asn54	NOUN
eurjchem-2225	156	19	,	,	PUNCT
eurjchem-2225	156	20	val130	val130	NOUN
eurjchem-2225	156	21	,	,	PUNCT
eurjchem-2225	156	22	val131	val131	PROPN
eurjchem-2225	156	23	,	,	PUNCT
eurjchem-2225	156	24	glu50	glu50	NOUN
eurjchem-2225	156	25	,	,	PUNCT
eurjchem-2225	156	26	and	and	CCONJ
eurjchem-2225	156	27	asp57	asp57	NOUN
eurjchem-2225	156	28	as	as	SCONJ
eurjchem-2225	156	29	shown	show	VERB
eurjchem-2225	156	30	in	in	ADP
eurjchem-2225	156	31	figure	figure	NOUN
eurjchem-2225	156	32	10a	10a	NOUN
eurjchem-2225	156	33	.	.	PUNCT
eurjchem-2225	157	1	the	the	DET
eurjchem-2225	157	2	binding	bind	VERB
eurjchem-2225	157	3	energy	energy	NOUN
eurjchem-2225	157	4	,	,	PUNCT
eurjchem-2225	157	5	bond	bond	NOUN
eurjchem-2225	157	6	length	length	NOUN
eurjchem-2225	157	7	,	,	PUNCT
eurjchem-2225	157	8	and	and	CCONJ
eurjchem-2225	157	9	bonding	bonding	NOUN
eurjchem-2225	157	10	type	type	NOUN
eurjchem-2225	157	11	of	of	ADP
eurjchem-2225	157	12	interaction	interaction	NOUN
eurjchem-2225	157	13	in	in	ADP
eurjchem-2225	157	14	complex	complex	ADJ
eurjchem-2225	157	15	adtnt	adtnt	ADJ
eurjchem-2225	157	16	-	-	PUNCT
eurjchem-2225	157	17	dna	dna	ADJ
eurjchem-2225	157	18	gyrase	gyrase	NOUN
eurjchem-2225	157	19	were	be	AUX
eurjchem-2225	157	20	listed	list	VERB
eurjchem-2225	157	21	in	in	ADP
eurjchem-2225	157	22	table	table	NOUN
eurjchem-2225	157	23	7	7	NUM
eurjchem-2225	157	24	.	.	PUNCT
eurjchem-2225	158	1	the	the	DET
eurjchem-2225	158	2	docking	dock	VERB
eurjchem-2225	158	3	output	output	NOUN
eurjchem-2225	158	4	predicts	predict	VERB
eurjchem-2225	158	5	that	that	SCONJ
eurjchem-2225	158	6	the	the	DET
eurjchem-2225	158	7	binding	bind	VERB
eurjchem-2225	158	8	affinity	affinity	NOUN
eurjchem-2225	158	9	of	of	ADP
eurjchem-2225	158	10	adtnt	adtnt	ADJ
eurjchem-2225	158	11	-	-	PUNCT
eurjchem-2225	158	12	dna	dna	PROPN
eurjchem-2225	158	13	gyrase	gyrase	NOUN
eurjchem-2225	158	14	complex	complex	NOUN
eurjchem-2225	158	15	(	(	PUNCT
eurjchem-2225	158	16	-7.10	-7.10	NUM
eurjchem-2225	158	17	kcal	kcal	PROPN
eurjchem-2225	158	18	/	/	SYM
eurjchem-2225	158	19	mol	mol	NOUN
eurjchem-2225	158	20	)	)	PUNCT
eurjchem-2225	158	21	has	have	VERB
eurjchem-2225	158	22	comparatively	comparatively	ADV
eurjchem-2225	158	23	a	a	DET
eurjchem-2225	158	24	better	well	ADV
eurjchem-2225	158	25	binding	bind	VERB
eurjchem-2225	158	26	energy	energy	NOUN
eurjchem-2225	158	27	score	score	NOUN
eurjchem-2225	158	28	when	when	SCONJ
eurjchem-2225	158	29	compared	compare	VERB
eurjchem-2225	158	30	with	with	ADP
eurjchem-2225	158	31	ciprofloxacin	ciprofloxacin	NOUN
eurjchem-2225	158	32	-	-	PUNCT
eurjchem-2225	158	33	dna	dna	NOUN
eurjchem-2225	158	34	gyrase	gyrase	NOUN
eurjchem-2225	158	35	complex	complex	NOUN
eurjchem-2225	158	36	(	(	PUNCT
eurjchem-2225	158	37	-4.01	-4.01	NOUN
eurjchem-2225	158	38	kcal	kcal	NOUN
eurjchem-2225	158	39	/	/	SYM
eurjchem-2225	158	40	mol	mol	NOUN
eurjchem-2225	158	41	)	)	PUNCT
eurjchem-2225	159	1	[	[	X
eurjchem-2225	159	2	42	42	NUM
eurjchem-2225	159	3	]	]	PUNCT
eurjchem-2225	159	4	.	.	PUNCT
eurjchem-2225	160	1	the	the	DET
eurjchem-2225	160	2	adtnt	adtnt	NOUN
eurjchem-2225	160	3	-	-	PUNCT
eurjchem-2225	160	4	lanosterol	lanosterol	NOUN
eurjchem-2225	160	5	14αdemethylase	14αdemethylase	DET
eurjchem-2225	160	6	complex	complex	NOUN
eurjchem-2225	160	7	is	be	AUX
eurjchem-2225	160	8	stabilized	stabilize	VERB
eurjchem-2225	160	9	by	by	ADP
eurjchem-2225	160	10	six	six	NUM
eurjchem-2225	160	11	hydrogen	hydrogen	NOUN
eurjchem-2225	160	12	interactions	interaction	NOUN
eurjchem-2225	160	13	with	with	ADP
eurjchem-2225	160	14	residues	residue	NOUN
eurjchem-2225	160	15	gln72	gln72	NOUN
eurjchem-2225	160	16	,	,	PUNCT
eurjchem-2225	160	17	arg96	arg96	NOUN
eurjchem-2225	160	18	,	,	PUNCT
eurjchem-2225	160	19	and	and	CCONJ
eurjchem-2225	160	20	gly388	gly388	PROPN
eurjchem-2225	160	21	as	as	SCONJ
eurjchem-2225	160	22	shown	show	VERB
eurjchem-2225	160	23	in	in	ADP
eurjchem-2225	160	24	figure	figure	NOUN
eurjchem-2225	160	25	12b	12b	NOUN
eurjchem-2225	160	26	and	and	CCONJ
eurjchem-2225	160	27	the	the	DET
eurjchem-2225	160	28	binding	bind	VERB
eurjchem-2225	160	29	energy	energy	NOUN
eurjchem-2225	160	30	,	,	PUNCT
eurjchem-2225	160	31	bond	bond	NOUN
eurjchem-2225	160	32	length	length	NOUN
eurjchem-2225	160	33	,	,	PUNCT
eurjchem-2225	160	34	and	and	CCONJ
eurjchem-2225	160	35	bonding	bonding	NOUN
eurjchem-2225	160	36	type	type	NOUN
eurjchem-2225	160	37	of	of	ADP
eurjchem-2225	160	38	interaction	interaction	NOUN
eurjchem-2225	160	39	in	in	ADP
eurjchem-2225	160	40	this	this	DET
eurjchem-2225	160	41	complex	complex	NOUN
eurjchem-2225	160	42	is	be	AUX
eurjchem-2225	160	43	given	give	VERB
eurjchem-2225	160	44	in	in	ADP
eurjchem-2225	160	45	table	table	NOUN
eurjchem-2225	160	46	7	7	NUM
eurjchem-2225	160	47	.	.	SYM
eurjchem-2225	160	48	142	142	NUM
eurjchem-2225	160	49	sharma	sharma	PROPN
eurjchem-2225	160	50	et	et	PROPN
eurjchem-2225	160	51	al	al	PROPN
eurjchem-2225	160	52	.	.	PUNCT
eurjchem-2225	160	53	/	/	SYM
eurjchem-2225	160	54	european	european	PROPN
eurjchem-2225	160	55	journal	journal	PROPN
eurjchem-2225	160	56	of	of	ADP
eurjchem-2225	160	57	chemistry	chemistry	NOUN
eurjchem-2225	160	58	13	13	NUM
eurjchem-2225	160	59	(	(	PUNCT
eurjchem-2225	160	60	2	2	NUM
eurjchem-2225	160	61	)	)	PUNCT
eurjchem-2225	160	62	(	(	PUNCT
eurjchem-2225	160	63	2022	2022	NUM
eurjchem-2225	160	64	)	)	PUNCT
eurjchem-2225	160	65	135	135	NUM
eurjchem-2225	160	66	-	-	SYM
eurjchem-2225	160	67	144	144	NUM
eurjchem-2225	160	68	2022	2022	NUM
eurjchem-2225	160	69	–	–	PUNCT
eurjchem-2225	160	70	european	european	ADJ
eurjchem-2225	160	71	journal	journal	NOUN
eurjchem-2225	160	72	of	of	ADP
eurjchem-2225	160	73	chemistry	chemistry	NOUN
eurjchem-2225	160	74	–	–	PUNCT
eurjchem-2225	160	75	cc	cc	NOUN
eurjchem-2225	160	76	by	by	ADP
eurjchem-2225	160	77	nc	nc	PROPN
eurjchem-2225	160	78	–	–	PUNCT
eurjchem-2225	160	79	doi	doi	PROPN
eurjchem-2225	160	80	:	:	PUNCT
eurjchem-2225	160	81	10.5155	10.5155	NUM
eurjchem-2225	160	82	/	/	SYM
eurjchem-2225	160	83	eurjchem.13.2.135	eurjchem.13.2.135	NOUN
eurjchem-2225	160	84	-	-	PUNCT
eurjchem-2225	160	85	144.2225	144.2225	NUM
eurjchem-2225	160	86	table	table	NOUN
eurjchem-2225	160	87	7	7	NUM
eurjchem-2225	160	88	.	.	PUNCT
eurjchem-2225	160	89	binding	bind	VERB
eurjchem-2225	160	90	energy	energy	NOUN
eurjchem-2225	160	91	,	,	PUNCT
eurjchem-2225	160	92	hydrogen	hydrogen	NOUN
eurjchem-2225	160	93	bonds	bond	NOUN
eurjchem-2225	160	94	of	of	ADP
eurjchem-2225	160	95	adtnt	adtnt	NOUN
eurjchem-2225	160	96	with	with	ADP
eurjchem-2225	160	97	dna	dna	PROPN
eurjchem-2225	160	98	gyrase	gyrase	NOUN
eurjchem-2225	160	99	and	and	CCONJ
eurjchem-2225	160	100	lanosterol	lanosterol	VERB
eurjchem-2225	160	101	14α	14α	NUM
eurjchem-2225	160	102	-	-	PUNCT
eurjchem-2225	160	103	demethylase	demethylase	NOUN
eurjchem-2225	160	104	*	*	ADJ
eurjchem-2225	160	105	.	.	PUNCT
eurjchem-2225	161	1	complex	complex	ADJ
eurjchem-2225	161	2	binding	binding	ADJ
eurjchem-2225	161	3	energy	energy	NOUN
eurjchem-2225	161	4	,	,	PUNCT
eurjchem-2225	161	5	kcal	kcal	PROPN
eurjchem-2225	161	6	/	/	SYM
eurjchem-2225	161	7	mol	mol	NOUN
eurjchem-2225	161	8	interactions	interaction	NOUN
eurjchem-2225	161	9	distance	distance	NOUN
eurjchem-2225	161	10	,	,	PUNCT
eurjchem-2225	161	11	å	å	NOUN
eurjchem-2225	161	12	bonding	bonding	NOUN
eurjchem-2225	161	13	bonding	bonding	NOUN
eurjchem-2225	161	14	types	type	NOUN
eurjchem-2225	161	15	1	1	NUM
eurjchem-2225	161	16	7.1	7.1	NUM
eurjchem-2225	161	17	asn54[hd1···n	asn54[hd1···n	PROPN
eurjchem-2225	161	18	]	]	X
eurjchem-2225	161	19	2.4273	2.4273	NUM
eurjchem-2225	161	20	hydrogen	hydrogen	NOUN
eurjchem-2225	161	21	h	h	NOUN
eurjchem-2225	161	22	-	-	PUNCT
eurjchem-2225	161	23	bond	bond	NOUN
eurjchem-2225	161	24	val130[hn···n	val130[hn···n	NOUN
eurjchem-2225	161	25	]	]	PUNCT
eurjchem-2225	161	26	2.7370	2.7370	NUM
eurjchem-2225	161	27	hydrogen	hydrogen	NOUN
eurjchem-2225	161	28	h	h	NOUN
eurjchem-2225	161	29	-	-	PUNCT
eurjchem-2225	161	30	bond	bond	NOUN
eurjchem-2225	161	31	val131	val131	PROPN
eurjchem-2225	161	32	[	[	X
eurjchem-2225	161	33	hn···n	hn···n	X
eurjchem-2225	161	34	]	]	X
eurjchem-2225	161	35	1.9723	1.9723	NUM
eurjchem-2225	161	36	hydrogen	hydrogen	NOUN
eurjchem-2225	161	37	h	h	NOUN
eurjchem-2225	161	38	-	-	PUNCT
eurjchem-2225	161	39	bond	bond	NOUN
eurjchem-2225	161	40	[	[	PUNCT
eurjchem-2225	161	41	h···od2]glu50	h···od2]glu50	NOUN
eurjchem-2225	161	42	2.2090	2.2090	NUM
eurjchem-2225	161	43	hydrogen	hydrogen	NOUN
eurjchem-2225	161	44	h	h	NOUN
eurjchem-2225	161	45	-	-	PUNCT
eurjchem-2225	161	46	bond	bond	NOUN
eurjchem-2225	161	47	[	[	X
eurjchem-2225	161	48	h···o]asn54	h···o]asn54	X
eurjchem-2225	161	49	2.6585	2.6585	NUM
eurjchem-2225	161	50	hydrogen	hydrogen	NOUN
eurjchem-2225	161	51	h	h	NOUN
eurjchem-2225	161	52	-	-	PUNCT
eurjchem-2225	161	53	bond	bond	NOUN
eurjchem-2225	161	54	[	[	PUNCT
eurjchem-2225	161	55	c···oe1]glu50	c···oe1]glu50	PROPN
eurjchem-2225	161	56	3.5240	3.5240	NUM
eurjchem-2225	161	57	hydrogen	hydrogen	NOUN
eurjchem-2225	161	58	ch	ch	NOUN
eurjchem-2225	161	59	-	-	PUNCT
eurjchem-2225	161	60	bond	bond	NOUN
eurjchem-2225	161	61	[	[	X
eurjchem-2225	161	62	c···oe2]glu50	c···oe2]glu50	NUM
eurjchem-2225	161	63	3.5563	3.5563	NUM
eurjchem-2225	161	64	hydrogen	hydrogen	NOUN
eurjchem-2225	161	65	ch	ch	NOUN
eurjchem-2225	161	66	-	-	PUNCT
eurjchem-2225	161	67	bond	bond	NOUN
eurjchem-2225	161	68	[	[	X
eurjchem-2225	161	69	c···od1]asp57	c···od1]asp57	NOUN
eurjchem-2225	161	70	3.6520	3.6520	NUM
eurjchem-2225	161	71	hydrogen	hydrogen	NOUN
eurjchem-2225	161	72	ch	ch	NOUN
eurjchem-2225	161	73	-	-	PUNCT
eurjchem-2225	161	74	bond	bond	NOUN
eurjchem-2225	161	75	2	2	NUM
eurjchem-2225	161	76	8.8	8.8	NUM
eurjchem-2225	161	77	gln72[he1···n	gln72[he1···n	PROPN
eurjchem-2225	161	78	]	]	PUNCT
eurjchem-2225	161	79	2.4103	2.4103	NUM
eurjchem-2225	161	80	hydrogen	hydrogen	NOUN
eurjchem-2225	161	81	h	h	NOUN
eurjchem-2225	161	82	-	-	PUNCT
eurjchem-2225	161	83	bond	bond	NOUN
eurjchem-2225	161	84	arg96[he···n	arg96[he···n	NOUN
eurjchem-2225	161	85	]	]	PUNCT
eurjchem-2225	161	86	2.0905	2.0905	NUM
eurjchem-2225	161	87	hydrogen	hydrogen	NOUN
eurjchem-2225	161	88	h	h	NOUN
eurjchem-2225	161	89	-	-	PUNCT
eurjchem-2225	161	90	bond	bond	NOUN
eurjchem-2225	161	91	arg96[he···n	arg96[he···n	NOUN
eurjchem-2225	161	92	]	]	PUNCT
eurjchem-2225	161	93	3.0661	3.0661	NUM
eurjchem-2225	161	94	hydrogen	hydrogen	NOUN
eurjchem-2225	161	95	h	h	NOUN
eurjchem-2225	161	96	-	-	PUNCT
eurjchem-2225	161	97	bond	bond	NOUN
eurjchem-2225	161	98	[	[	X
eurjchem-2225	161	99	h···oe1]gln72	h···oe1]gln72	PROPN
eurjchem-2225	161	100	2.6582	2.6582	NUM
eurjchem-2225	161	101	hydrogen	hydrogen	NOUN
eurjchem-2225	161	102	h	h	NOUN
eurjchem-2225	161	103	-	-	PUNCT
eurjchem-2225	161	104	bond	bond	NOUN
eurjchem-2225	161	105	[	[	X
eurjchem-2225	161	106	h···oe1]gln72	h···oe1]gln72	PROPN
eurjchem-2225	161	107	2.8737	2.8737	NUM
eurjchem-2225	161	108	hydrogen	hydrogen	NOUN
eurjchem-2225	161	109	h	h	NOUN
eurjchem-2225	161	110	-	-	PUNCT
eurjchem-2225	161	111	bond	bond	NOUN
eurjchem-2225	161	112	met79[sd···π	met79[sd···π	NOUN
eurjchem-2225	161	113	]	]	X
eurjchem-2225	161	114	3.5516	3.5516	NUM
eurjchem-2225	161	115	other	other	ADJ
eurjchem-2225	161	116	pi	pi	NOUN
eurjchem-2225	161	117	-	-	PUNCT
eurjchem-2225	161	118	sulfur	sulfur	NOUN
eurjchem-2225	161	119	*	*	PUNCT
eurjchem-2225	161	120	1	1	NUM
eurjchem-2225	161	121	=	=	NOUN
eurjchem-2225	161	122	adtnt	adtnt	NOUN
eurjchem-2225	161	123	+	+	CCONJ
eurjchem-2225	161	124	dna	dna	PROPN
eurjchem-2225	161	125	gyrase	gyrase	NOUN
eurjchem-2225	161	126	;	;	PUNCT
eurjchem-2225	161	127	2	2	NUM
eurjchem-2225	161	128	=	=	NOUN
eurjchem-2225	161	129	adtnt	adtnt	NOUN
eurjchem-2225	161	130	+	+	CCONJ
eurjchem-2225	161	131	lanosterol	lanosterol	VERB
eurjchem-2225	161	132	14α	14α	NUM
eurjchem-2225	161	133	-	-	PUNCT
eurjchem-2225	161	134	demethylase	demethylase	NOUN
eurjchem-2225	161	135	.	.	PUNCT
eurjchem-2225	162	1	(	(	PUNCT
eurjchem-2225	162	2	a	a	X
eurjchem-2225	162	3	)	)	PUNCT
eurjchem-2225	162	4	(	(	PUNCT
eurjchem-2225	162	5	b	b	X
eurjchem-2225	162	6	)	)	PUNCT
eurjchem-2225	162	7	figure	figure	NOUN
eurjchem-2225	162	8	10	10	NUM
eurjchem-2225	162	9	.	.	PUNCT
eurjchem-2225	163	1	molecular	molecular	ADJ
eurjchem-2225	163	2	interaction	interaction	NOUN
eurjchem-2225	163	3	of	of	ADP
eurjchem-2225	163	4	adtnt	adtnt	NOUN
eurjchem-2225	163	5	with	with	ADP
eurjchem-2225	163	6	(	(	PUNCT
eurjchem-2225	163	7	a	a	X
eurjchem-2225	163	8	)	)	PUNCT
eurjchem-2225	163	9	dna	dna	NOUN
eurjchem-2225	163	10	gyrase	gyrase	NOUN
eurjchem-2225	163	11	and	and	CCONJ
eurjchem-2225	163	12	(	(	PUNCT
eurjchem-2225	163	13	b	b	NOUN
eurjchem-2225	163	14	)	)	PUNCT
eurjchem-2225	163	15	lanosterolo	lanosterolo	ADJ
eurjchem-2225	163	16	14α	14α	NUM
eurjchem-2225	163	17	-	-	PUNCT
eurjchem-2225	163	18	demethylase	demethylase	ADJ
eurjchem-2225	163	19	binding	bind	VERB
eurjchem-2225	163	20	sites	site	NOUN
eurjchem-2225	163	21	.	.	PUNCT
eurjchem-2225	164	1	the	the	DET
eurjchem-2225	164	2	docking	dock	VERB
eurjchem-2225	164	3	output	output	NOUN
eurjchem-2225	164	4	predicts	predict	VERB
eurjchem-2225	164	5	that	that	SCONJ
eurjchem-2225	164	6	the	the	DET
eurjchem-2225	164	7	binding	bind	VERB
eurjchem-2225	164	8	affinity	affinity	NOUN
eurjchem-2225	164	9	of	of	ADP
eurjchem-2225	164	10	adtnt	adtnt	NOUN
eurjchem-2225	164	11	-	-	PUNCT
eurjchem-2225	164	12	lanosterol	lanosterol	NOUN
eurjchem-2225	164	13	14α	14α	NUM
eurjchem-2225	164	14	-	-	PUNCT
eurjchem-2225	164	15	demethylase	demethylase	NOUN
eurjchem-2225	164	16	complex	complex	NOUN
eurjchem-2225	164	17	(	(	PUNCT
eurjchem-2225	164	18	-8.80	-8.80	NUM
eurjchem-2225	164	19	kcal	kcal	PROPN
eurjchem-2225	164	20	/	/	SYM
eurjchem-2225	164	21	mol	mol	NOUN
eurjchem-2225	164	22	)	)	PUNCT
eurjchem-2225	164	23	is	be	AUX
eurjchem-2225	164	24	almost	almost	ADV
eurjchem-2225	164	25	twice	twice	DET
eurjchem-2225	164	26	the	the	DET
eurjchem-2225	164	27	binding	bind	VERB
eurjchem-2225	164	28	energy	energy	NOUN
eurjchem-2225	164	29	score	score	NOUN
eurjchem-2225	164	30	as	as	ADP
eurjchem-2225	164	31	in	in	ADP
eurjchem-2225	164	32	the	the	DET
eurjchem-2225	164	33	case	case	NOUN
eurjchem-2225	164	34	of	of	ADP
eurjchem-2225	164	35	fluconazole	fluconazole	NOUN
eurjchem-2225	164	36	-	-	PUNCT
eurjchem-2225	164	37	lanosterol	lanosterol	NOUN
eurjchem-2225	164	38	14α	14α	NUM
eurjchem-2225	164	39	-	-	PUNCT
eurjchem-2225	164	40	demethylase	demethylase	NOUN
eurjchem-2225	164	41	complex	complex	NOUN
eurjchem-2225	164	42	(	(	PUNCT
eurjchem-2225	164	43	-3.59	-3.59	NOUN
eurjchem-2225	164	44	kcal	kcal	PROPN
eurjchem-2225	164	45	/	/	SYM
eurjchem-2225	164	46	mol	mol	NOUN
eurjchem-2225	164	47	)	)	PUNCT
eurjchem-2225	165	1	[	[	X
eurjchem-2225	165	2	42	42	NUM
eurjchem-2225	165	3	]	]	PUNCT
eurjchem-2225	165	4	.	.	PUNCT
eurjchem-2225	166	1	the	the	DET
eurjchem-2225	166	2	adtnt	adtnt	NOUN
eurjchem-2225	166	3	reveals	reveal	VERB
eurjchem-2225	166	4	a	a	DET
eurjchem-2225	166	5	strong	strong	ADJ
eurjchem-2225	166	6	binding	bind	VERB
eurjchem-2225	166	7	interaction	interaction	NOUN
eurjchem-2225	166	8	with	with	ADP
eurjchem-2225	166	9	the	the	DET
eurjchem-2225	166	10	targets	target	NOUN
eurjchem-2225	166	11	(	(	PUNCT
eurjchem-2225	166	12	dna	dna	NOUN
eurjchem-2225	166	13	gyrase	gyrase	NOUN
eurjchem-2225	166	14	/	/	SYM
eurjchem-2225	166	15	lanosterol	lanosterol	NOUN
eurjchem-2225	166	16	14α	14α	NUM
eurjchem-2225	166	17	-	-	PUNCT
eurjchem-2225	166	18	demethylase	demethylase	NOUN
eurjchem-2225	166	19	)	)	PUNCT
eurjchem-2225	166	20	and	and	CCONJ
eurjchem-2225	166	21	have	have	VERB
eurjchem-2225	166	22	more	more	ADJ
eurjchem-2225	166	23	docking	docking	NOUN
eurjchem-2225	166	24	affinity	affinity	NOUN
eurjchem-2225	166	25	score	score	NOUN
eurjchem-2225	166	26	than	than	ADP
eurjchem-2225	166	27	the	the	DET
eurjchem-2225	166	28	standard	standard	ADJ
eurjchem-2225	166	29	drugs	drug	NOUN
eurjchem-2225	166	30	(	(	PUNCT
eurjchem-2225	166	31	ciprofloxacin	ciprofloxacin	NOUN
eurjchem-2225	166	32	and	and	CCONJ
eurjchem-2225	166	33	fluconazole	fluconazole	NOUN
eurjchem-2225	166	34	)	)	PUNCT
eurjchem-2225	166	35	.	.	PUNCT
eurjchem-2225	167	1	hence	hence	ADV
eurjchem-2225	167	2	,	,	PUNCT
eurjchem-2225	167	3	it	it	PRON
eurjchem-2225	167	4	may	may	AUX
eurjchem-2225	167	5	act	act	VERB
eurjchem-2225	167	6	as	as	ADP
eurjchem-2225	167	7	an	an	DET
eurjchem-2225	167	8	active	active	ADJ
eurjchem-2225	167	9	anti	anti	ADJ
eurjchem-2225	167	10	-	-	ADJ
eurjchem-2225	167	11	microbial	microbial	ADJ
eurjchem-2225	167	12	(	(	PUNCT
eurjchem-2225	167	13	antibacterial	antibacterial	ADJ
eurjchem-2225	167	14	and	and	CCONJ
eurjchem-2225	167	15	antifungal	antifungal	ADJ
eurjchem-2225	167	16	)	)	PUNCT
eurjchem-2225	167	17	drug	drug	NOUN
eurjchem-2225	167	18	.	.	PUNCT
eurjchem-2225	168	1	4	4	X
eurjchem-2225	168	2	.	.	X
eurjchem-2225	168	3	conclusions	conclusion	NOUN
eurjchem-2225	168	4	in	in	ADP
eurjchem-2225	168	5	this	this	DET
eurjchem-2225	168	6	paper	paper	NOUN
eurjchem-2225	168	7	,	,	PUNCT
eurjchem-2225	168	8	the	the	DET
eurjchem-2225	168	9	synthesis	synthesis	NOUN
eurjchem-2225	168	10	,	,	PUNCT
eurjchem-2225	168	11	sc	sc	PROPN
eurjchem-2225	168	12	-	-	PUNCT
eurjchem-2225	168	13	xrd	xrd	NOUN
eurjchem-2225	168	14	structure	structure	NOUN
eurjchem-2225	168	15	and	and	CCONJ
eurjchem-2225	168	16	characterization	characterization	NOUN
eurjchem-2225	168	17	of	of	ADP
eurjchem-2225	168	18	2	2	NUM
eurjchem-2225	168	19	-	-	PUNCT
eurjchem-2225	168	20	amino-4-(2,5	amino-4-(2,5	NOUN
eurjchem-2225	168	21	-	-	PUNCT
eurjchem-2225	168	22	dimethoxyphenyl)-4a,5,6,7tetrahydronaphthalene-1,3,3(4h)-tricarbonitrile	dimethoxyphenyl)-4a,5,6,7tetrahydronaphthalene-1,3,3(4h)-tricarbonitrile	NOUN
eurjchem-2225	168	23	using	use	VERB
eurjchem-2225	168	24	available	available	ADJ
eurjchem-2225	168	25	computational	computational	ADJ
eurjchem-2225	168	26	tools	tool	NOUN
eurjchem-2225	168	27	have	have	AUX
eurjchem-2225	168	28	been	be	AUX
eurjchem-2225	168	29	reported	report	VERB
eurjchem-2225	168	30	.	.	PUNCT
eurjchem-2225	169	1	the	the	DET
eurjchem-2225	169	2	structure	structure	NOUN
eurjchem-2225	169	3	exists	exist	VERB
eurjchem-2225	169	4	in	in	ADP
eurjchem-2225	169	5	the	the	DET
eurjchem-2225	169	6	monoclinic	monoclinic	ADJ
eurjchem-2225	169	7	crystal	crystal	NOUN
eurjchem-2225	169	8	system	system	NOUN
eurjchem-2225	169	9	and	and	CCONJ
eurjchem-2225	169	10	the	the	DET
eurjchem-2225	169	11	molecule	molecule	NOUN
eurjchem-2225	169	12	is	be	AUX
eurjchem-2225	169	13	stabilized	stabilize	VERB
eurjchem-2225	169	14	by	by	ADP
eurjchem-2225	169	15	n	n	CCONJ
eurjchem-2225	169	16	-	-	PUNCT
eurjchem-2225	169	17	h···n	h···n	NOUN
eurjchem-2225	169	18	and	and	CCONJ
eurjchem-2225	169	19	n	n	CCONJ
eurjchem-2225	169	20	-	-	PUNCT
eurjchem-2225	169	21	h···o	h···o	NOUN
eurjchem-2225	169	22	intermolecular	intermolecular	ADJ
eurjchem-2225	169	23	and	and	CCONJ
eurjchem-2225	169	24	c	c	NOUN
eurjchem-2225	169	25	-	-	PUNCT
eurjchem-2225	169	26	h···o	h···o	PROPN
eurjchem-2225	169	27	intramolecular	intramolecular	ADJ
eurjchem-2225	169	28	hydrogen	hydrogen	NOUN
eurjchem-2225	169	29	bonds	bond	NOUN
eurjchem-2225	169	30	.	.	PUNCT
eurjchem-2225	170	1	the	the	DET
eurjchem-2225	170	2	n1	n1	NOUN
eurjchem-2225	170	3	-	-	PUNCT
eurjchem-2225	170	4	h11···n2	h11···n2	NOUN
eurjchem-2225	170	5	interaction	interaction	NOUN
eurjchem-2225	170	6	results	result	NOUN
eurjchem-2225	170	7	in	in	ADP
eurjchem-2225	170	8	the	the	DET
eurjchem-2225	170	9	formation	formation	NOUN
eurjchem-2225	170	10	of	of	ADP
eurjchem-2225	170	11	a	a	DET
eurjchem-2225	170	12	dimer	dimer	NOUN
eurjchem-2225	170	13	(	(	PUNCT
eurjchem-2225	170	14	with	with	ADP
eurjchem-2225	170	15	a	a	DET
eurjchem-2225	170	16	r22(12	r22(12	NOUN
eurjchem-2225	170	17	)	)	PUNCT
eurjchem-2225	170	18	graph	graph	NOUN
eurjchem-2225	170	19	set	set	VERB
eurjchem-2225	170	20	motif	motif	NOUN
eurjchem-2225	170	21	)	)	PUNCT
eurjchem-2225	170	22	.	.	PUNCT
eurjchem-2225	171	1	the	the	DET
eurjchem-2225	171	2	optimized	optimize	VERB
eurjchem-2225	171	3	structure	structure	NOUN
eurjchem-2225	171	4	has	have	AUX
eurjchem-2225	171	5	been	be	AUX
eurjchem-2225	171	6	compared	compare	VERB
eurjchem-2225	171	7	with	with	ADP
eurjchem-2225	171	8	the	the	DET
eurjchem-2225	171	9	scxrd	scxrd	ADJ
eurjchem-2225	171	10	data	datum	NOUN
eurjchem-2225	171	11	and	and	CCONJ
eurjchem-2225	171	12	with	with	ADP
eurjchem-2225	171	13	some	some	DET
eurjchem-2225	171	14	related	relate	VERB
eurjchem-2225	171	15	structures	structure	NOUN
eurjchem-2225	171	16	as	as	ADV
eurjchem-2225	171	17	well	well	ADV
eurjchem-2225	171	18	.	.	PUNCT
eurjchem-2225	172	1	the	the	DET
eurjchem-2225	172	2	mep	mep	PROPN
eurjchem-2225	172	3	map	map	NOUN
eurjchem-2225	172	4	shows	show	VERB
eurjchem-2225	172	5	that	that	SCONJ
eurjchem-2225	172	6	the	the	DET
eurjchem-2225	172	7	cyanide	cyanide	NOUN
eurjchem-2225	172	8	group	group	NOUN
eurjchem-2225	172	9	is	be	AUX
eurjchem-2225	172	10	the	the	DET
eurjchem-2225	172	11	most	most	ADV
eurjchem-2225	172	12	negative	negative	ADJ
eurjchem-2225	172	13	region	region	NOUN
eurjchem-2225	172	14	whereas	whereas	SCONJ
eurjchem-2225	172	15	the	the	DET
eurjchem-2225	172	16	most	most	ADV
eurjchem-2225	172	17	positive	positive	ADJ
eurjchem-2225	172	18	area	area	NOUN
eurjchem-2225	172	19	is	be	AUX
eurjchem-2225	172	20	situated	situate	VERB
eurjchem-2225	172	21	on	on	ADP
eurjchem-2225	172	22	the	the	DET
eurjchem-2225	172	23	hydrogen	hydrogen	NOUN
eurjchem-2225	172	24	atoms	atom	NOUN
eurjchem-2225	172	25	of	of	ADP
eurjchem-2225	172	26	the	the	DET
eurjchem-2225	172	27	amino	amino	NOUN
eurjchem-2225	172	28	group	group	NOUN
eurjchem-2225	172	29	.	.	PUNCT
eurjchem-2225	173	1	the	the	DET
eurjchem-2225	173	2	homo	homo	NOUN
eurjchem-2225	173	3	-	-	PUNCT
eurjchem-2225	173	4	lumo	lumo	NOUN
eurjchem-2225	173	5	energy	energy	NOUN
eurjchem-2225	173	6	gap	gap	NOUN
eurjchem-2225	173	7	of	of	ADP
eurjchem-2225	173	8	4.359	4.359	NUM
eurjchem-2225	173	9	ev	ev	INTJ
eurjchem-2225	173	10	makes	make	VERB
eurjchem-2225	173	11	it	it	PRON
eurjchem-2225	173	12	a	a	DET
eurjchem-2225	173	13	hard	hard	ADJ
eurjchem-2225	173	14	molecule	molecule	NOUN
eurjchem-2225	173	15	with	with	ADP
eurjchem-2225	173	16	low	low	ADJ
eurjchem-2225	173	17	chemical	chemical	NOUN
eurjchem-2225	173	18	reactivity	reactivity	NOUN
eurjchem-2225	173	19	and	and	CCONJ
eurjchem-2225	173	20	high	high	ADJ
eurjchem-2225	173	21	kinetic	kinetic	ADJ
eurjchem-2225	173	22	stability	stability	NOUN
eurjchem-2225	173	23	.	.	PUNCT
eurjchem-2225	174	1	hs	hs	PROPN
eurjchem-2225	174	2	and	and	CCONJ
eurjchem-2225	174	3	two	two	NUM
eurjchem-2225	174	4	-	-	PUNCT
eurjchem-2225	174	5	dimensional	dimensional	ADJ
eurjchem-2225	174	6	fp	fp	ADJ
eurjchem-2225	174	7	plots	plot	NOUN
eurjchem-2225	174	8	show	show	VERB
eurjchem-2225	174	9	that	that	SCONJ
eurjchem-2225	174	10	the	the	DET
eurjchem-2225	174	11	molecular	molecular	ADJ
eurjchem-2225	174	12	structure	structure	NOUN
eurjchem-2225	174	13	is	be	AUX
eurjchem-2225	174	14	stabilized	stabilize	VERB
eurjchem-2225	174	15	through	through	ADP
eurjchem-2225	174	16	many	many	ADJ
eurjchem-2225	174	17	intermolecular	intermolecular	ADJ
eurjchem-2225	174	18	contacts	contact	NOUN
eurjchem-2225	174	19	such	such	ADJ
eurjchem-2225	174	20	as	as	ADP
eurjchem-2225	174	21	h···h	h···h	PROPN
eurjchem-2225	174	22	,	,	PUNCT
eurjchem-2225	174	23	h···o	h···o	PROPN
eurjchem-2225	174	24	/	/	SYM
eurjchem-2225	174	25	o···h	o···h	PROPN
eurjchem-2225	174	26	,	,	PUNCT
eurjchem-2225	174	27	h···c	h···c	PROPN
eurjchem-2225	174	28	/	/	SYM
eurjchem-2225	174	29	c···h	c···h	PROPN
eurjchem-2225	174	30	,	,	PUNCT
eurjchem-2225	174	31	and	and	CCONJ
eurjchem-2225	174	32	h···n	h···n	PROPN
eurjchem-2225	174	33	/	/	SYM
eurjchem-2225	174	34	n···h	n···h	PROPN
eurjchem-2225	174	35	contacts	contact	NOUN
eurjchem-2225	174	36	.	.	PUNCT
eurjchem-2225	175	1	the	the	DET
eurjchem-2225	175	2	estimated	estimate	VERB
eurjchem-2225	175	3	void	void	ADJ
eurjchem-2225	175	4	volume	volume	NOUN
eurjchem-2225	175	5	of	of	ADP
eurjchem-2225	175	6	the	the	DET
eurjchem-2225	175	7	molecule	molecule	NOUN
eurjchem-2225	175	8	is	be	AUX
eurjchem-2225	175	9	24.6	24.6	NUM
eurjchem-2225	175	10	%	%	NOUN
eurjchem-2225	175	11	of	of	ADP
eurjchem-2225	175	12	the	the	DET
eurjchem-2225	175	13	unit	unit	NOUN
eurjchem-2225	175	14	cell	cell	NOUN
eurjchem-2225	175	15	volume	volume	NOUN
eurjchem-2225	175	16	.	.	PUNCT
eurjchem-2225	176	1	the	the	DET
eurjchem-2225	176	2	energy	energy	NOUN
eurjchem-2225	176	3	framework	framework	NOUN
eurjchem-2225	176	4	analysis	analysis	NOUN
eurjchem-2225	176	5	indicates	indicate	VERB
eurjchem-2225	176	6	that	that	SCONJ
eurjchem-2225	176	7	the	the	DET
eurjchem-2225	176	8	dispersion	dispersion	NOUN
eurjchem-2225	176	9	energy	energy	NOUN
eurjchem-2225	176	10	is	be	AUX
eurjchem-2225	176	11	quite	quite	ADV
eurjchem-2225	176	12	dominant	dominant	ADJ
eurjchem-2225	176	13	(	(	PUNCT
eurjchem-2225	176	14	-219.6	-219.6	PROPN
eurjchem-2225	176	15	kj	kj	PROPN
eurjchem-2225	176	16	/	/	SYM
eurjchem-2225	176	17	mol	mol	PROPN
eurjchem-2225	176	18	)	)	PUNCT
eurjchem-2225	176	19	when	when	SCONJ
eurjchem-2225	176	20	compared	compare	VERB
eurjchem-2225	176	21	with	with	ADP
eurjchem-2225	176	22	the	the	DET
eurjchem-2225	176	23	total	total	ADJ
eurjchem-2225	176	24	interaction	interaction	NOUN
eurjchem-2225	176	25	energy	energy	NOUN
eurjchem-2225	176	26	(	(	PUNCT
eurjchem-2225	176	27	-256.9	-256.9	PROPN
eurjchem-2225	176	28	kj	kj	PROPN
eurjchem-2225	176	29	/	/	SYM
eurjchem-2225	176	30	mol	mol	PROPN
eurjchem-2225	176	31	)	)	PUNCT
eurjchem-2225	176	32	.	.	PUNCT
eurjchem-2225	177	1	the	the	DET
eurjchem-2225	177	2	molecular	molecular	ADJ
eurjchem-2225	177	3	docking	docking	NOUN
eurjchem-2225	177	4	analysis	analysis	NOUN
eurjchem-2225	177	5	reveals	reveal	VERB
eurjchem-2225	177	6	that	that	SCONJ
eurjchem-2225	177	7	the	the	DET
eurjchem-2225	177	8	adtnt	adtnt	ADJ
eurjchem-2225	177	9	molecule	molecule	NOUN
eurjchem-2225	177	10	possesses	possess	VERB
eurjchem-2225	177	11	high	high	ADJ
eurjchem-2225	177	12	binding	bind	VERB
eurjchem-2225	177	13	affinity	affinity	NOUN
eurjchem-2225	177	14	when	when	SCONJ
eurjchem-2225	177	15	compared	compare	VERB
eurjchem-2225	177	16	with	with	ADP
eurjchem-2225	177	17	some	some	DET
eurjchem-2225	177	18	standard	standard	ADJ
eurjchem-2225	177	19	drugs	drug	NOUN
eurjchem-2225	177	20	and	and	CCONJ
eurjchem-2225	177	21	it	it	PRON
eurjchem-2225	177	22	may	may	AUX
eurjchem-2225	177	23	thus	thus	ADV
eurjchem-2225	177	24	be	be	AUX
eurjchem-2225	177	25	a	a	DET
eurjchem-2225	177	26	step	step	NOUN
eurjchem-2225	177	27	towards	towards	ADP
eurjchem-2225	177	28	finding	find	VERB
eurjchem-2225	177	29	a	a	DET
eurjchem-2225	177	30	new	new	ADJ
eurjchem-2225	177	31	and	and	CCONJ
eurjchem-2225	177	32	improved	improved	ADJ
eurjchem-2225	177	33	antimicrobial	antimicrobial	ADJ
eurjchem-2225	177	34	agent	agent	NOUN
eurjchem-2225	177	35	.	.	PUNCT
eurjchem-2225	178	1	acknowledgements	acknowledgement	NOUN
eurjchem-2225	178	2	rajni	rajni	PROPN
eurjchem-2225	178	3	kant	kant	PROPN
eurjchem-2225	178	4	thanks	thank	NOUN
eurjchem-2225	178	5	the	the	DET
eurjchem-2225	178	6	university	university	NOUN
eurjchem-2225	178	7	of	of	ADP
eurjchem-2225	178	8	jammu	jammu	PROPN
eurjchem-2225	178	9	for	for	ADP
eurjchem-2225	178	10	funding	funding	NOUN
eurjchem-2225	178	11	under	under	ADP
eurjchem-2225	178	12	the	the	DET
eurjchem-2225	178	13	rusa2.0	rusa2.0	VERB
eurjchem-2225	178	14	project	project	NOUN
eurjchem-2225	178	15	of	of	ADP
eurjchem-2225	178	16	the	the	DET
eurjchem-2225	178	17	government	government	NOUN
eurjchem-2225	178	18	of	of	ADP
eurjchem-2225	178	19	india	india	PROPN
eurjchem-2225	178	20	.	.	PUNCT
eurjchem-2225	179	1	supporting	support	VERB
eurjchem-2225	179	2	information	information	NOUN
eurjchem-2225	179	3	ccdc-2132239	ccdc-2132239	NOUN
eurjchem-2225	179	4	contains	contain	VERB
eurjchem-2225	179	5	the	the	DET
eurjchem-2225	179	6	supplementary	supplementary	ADJ
eurjchem-2225	179	7	crystallographic	crystallographic	ADJ
eurjchem-2225	179	8	data	datum	NOUN
eurjchem-2225	179	9	for	for	ADP
eurjchem-2225	179	10	this	this	DET
eurjchem-2225	179	11	paper	paper	NOUN
eurjchem-2225	179	12	.	.	PUNCT
eurjchem-2225	180	1	these	these	DET
eurjchem-2225	180	2	data	datum	NOUN
eurjchem-2225	180	3	can	can	AUX
eurjchem-2225	180	4	be	be	AUX
eurjchem-2225	180	5	obtained	obtain	VERB
eurjchem-2225	180	6	free	free	ADJ
eurjchem-2225	180	7	of	of	ADP
eurjchem-2225	180	8	charge	charge	NOUN
eurjchem-2225	180	9	via	via	ADP
eurjchem-2225	180	10	https://www.ccdc.cam.ac.uk/structures/	https://www.ccdc.cam.ac.uk/structures/	PROPN
eurjchem-2225	180	11	,	,	PUNCT
eurjchem-2225	180	12	or	or	CCONJ
eurjchem-2225	180	13	by	by	ADP
eurjchem-2225	180	14	e	e	NOUN
eurjchem-2225	180	15	-	-	ADJ
eurjchem-2225	180	16	mailing	mailing	ADJ
eurjchem-2225	180	17	data_request@	data_request@	ADJ
eurjchem-2225	180	18	ccdc.cam.ac.uk	ccdc.cam.ac.uk	ADJ
eurjchem-2225	180	19	,	,	PUNCT
eurjchem-2225	180	20	or	or	CCONJ
eurjchem-2225	180	21	by	by	ADP
eurjchem-2225	180	22	contacting	contact	VERB
eurjchem-2225	180	23	the	the	DET
eurjchem-2225	180	24	cambridge	cambridge	PROPN
eurjchem-2225	180	25	crystallographic	crystallographic	PROPN
eurjchem-2225	180	26	data	data	PROPN
eurjchem-2225	180	27	centre	centre	NOUN
eurjchem-2225	180	28	,	,	PUNCT
eurjchem-2225	180	29	12	12	NUM
eurjchem-2225	180	30	union	union	NOUN
eurjchem-2225	180	31	road	road	NOUN
eurjchem-2225	180	32	,	,	PUNCT
eurjchem-2225	180	33	cambridge	cambridge	PROPN
eurjchem-2225	180	34	cb21ez	cb21ez	PROPN
eurjchem-2225	180	35	,	,	PUNCT
eurjchem-2225	180	36	uk	uk	PROPN
eurjchem-2225	180	37	;	;	PUNCT
eurjchem-2225	180	38	fax:+44(0)1223	fax:+44(0)1223	NOUN
eurjchem-2225	180	39	-	-	PUNCT
eurjchem-2225	180	40	336033	336033	NUM
eurjchem-2225	180	41	.	.	PUNCT
eurjchem-2225	181	1	disclosure	disclosure	NOUN
eurjchem-2225	181	2	statement	statement	NOUN
eurjchem-2225	181	3	conflict	conflict	NOUN
eurjchem-2225	181	4	of	of	ADP
eurjchem-2225	181	5	interest	interest	NOUN
eurjchem-2225	181	6	:	:	PUNCT
eurjchem-2225	181	7	the	the	DET
eurjchem-2225	181	8	authors	author	NOUN
eurjchem-2225	181	9	declare	declare	VERB
eurjchem-2225	181	10	that	that	SCONJ
eurjchem-2225	181	11	they	they	PRON
eurjchem-2225	181	12	have	have	VERB
eurjchem-2225	181	13	no	no	DET
eurjchem-2225	181	14	conflict	conflict	NOUN
eurjchem-2225	181	15	of	of	ADP
eurjchem-2225	181	16	interest	interest	NOUN
eurjchem-2225	181	17	.	.	PUNCT
eurjchem-2225	182	1	ethical	ethical	ADJ
eurjchem-2225	182	2	approval	approval	NOUN
eurjchem-2225	182	3	:	:	PUNCT
eurjchem-2225	183	1	all	all	DET
eurjchem-2225	183	2	ethical	ethical	ADJ
eurjchem-2225	183	3	guidelines	guideline	NOUN
eurjchem-2225	183	4	have	have	AUX
eurjchem-2225	183	5	been	be	AUX
eurjchem-2225	183	6	adhered	adhere	VERB
eurjchem-2225	183	7	.	.	PUNCT
eurjchem-2225	184	1	sample	sample	NOUN
eurjchem-2225	184	2	availability	availability	NOUN
eurjchem-2225	184	3	:	:	PUNCT
eurjchem-2225	184	4	sample	sample	NOUN
eurjchem-2225	184	5	of	of	ADP
eurjchem-2225	184	6	the	the	DET
eurjchem-2225	184	7	compound	compound	NOUN
eurjchem-2225	184	8	is	be	AUX
eurjchem-2225	184	9	available	available	ADJ
eurjchem-2225	184	10	from	from	ADP
eurjchem-2225	184	11	the	the	DET
eurjchem-2225	184	12	author	author	NOUN
eurjchem-2225	184	13	credit	credit	NOUN
eurjchem-2225	184	14	authorship	authorship	NOUN
eurjchem-2225	184	15	contribution	contribution	NOUN
eurjchem-2225	184	16	statement	statement	NOUN
eurjchem-2225	184	17	conceptualization	conceptualization	NOUN
eurjchem-2225	184	18	:	:	PUNCT
eurjchem-2225	184	19	ruchika	ruchika	NOUN
eurjchem-2225	184	20	sharma	sharma	PROPN
eurjchem-2225	184	21	;	;	PUNCT
eurjchem-2225	184	22	methodology	methodology	NOUN
eurjchem-2225	184	23	:	:	PUNCT
eurjchem-2225	184	24	ruchika	ruchika	PROPN
eurjchem-2225	184	25	sharma	sharma	PROPN
eurjchem-2225	184	26	,	,	PUNCT
eurjchem-2225	184	27	rajni	rajni	NOUN
eurjchem-2225	184	28	kant	kant	NOUN
eurjchem-2225	184	29	;	;	PUNCT
eurjchem-2225	184	30	software	software	NOUN
eurjchem-2225	184	31	:	:	PUNCT
eurjchem-2225	184	32	ruchika	ruchika	PROPN
eurjchem-2225	184	33	sharma	sharma	PROPN
eurjchem-2225	184	34	;	;	PUNCT
eurjchem-2225	184	35	synthesis	synthesis	NOUN
eurjchem-2225	184	36	(	(	PUNCT
eurjchem-2225	184	37	ftir	ftir	PROPN
eurjchem-2225	184	38	,	,	PUNCT
eurjchem-2225	184	39	1h	1h	NUM
eurjchem-2225	184	40	nmr	nmr	NOUN
eurjchem-2225	184	41	):	):	PUNCT
eurjchem-2225	184	42	sandeep	sandeep	PROPN
eurjchem-2225	184	43	ashok	ashok	PROPN
eurjchem-2225	184	44	sankpal	sankpal	PROPN
eurjchem-2225	184	45	,	,	PUNCT
eurjchem-2225	184	46	pradeep	pradeep	PROPN
eurjchem-2225	184	47	jangonda	jangonda	PROPN
eurjchem-2225	184	48	patil	patil	PROPN
eurjchem-2225	184	49	;	;	PUNCT
eurjchem-2225	184	50	formal	formal	ADJ
eurjchem-2225	184	51	analysis	analysis	NOUN
eurjchem-2225	184	52	:	:	PUNCT
eurjchem-2225	184	53	ruchika	ruchika	NOUN
eurjchem-2225	184	54	sharma	sharma	PROPN
eurjchem-2225	184	55	,	,	PUNCT
eurjchem-2225	184	56	rajni	rajni	NOUN
eurjchem-2225	184	57	kant	kant	NOUN
eurjchem-2225	184	58	;	;	PUNCT
eurjchem-2225	184	59	investigation	investigation	NOUN
eurjchem-2225	184	60	:	:	PUNCT
eurjchem-2225	184	61	ruchika	ruchika	PROPN
eurjchem-2225	184	62	sharma	sharma	PROPN
eurjchem-2225	184	63	,	,	PUNCT
eurjchem-2225	184	64	rajni	rajni	NOUN
eurjchem-2225	184	65	kant	kant	NOUN
eurjchem-2225	184	66	;	;	PUNCT
eurjchem-2225	184	67	resources	resource	NOUN
eurjchem-2225	184	68	:	:	PUNCT
eurjchem-2225	184	69	rajni	rajni	PROPN
eurjchem-2225	184	70	kant	kant	PROPN
eurjchem-2225	184	71	;	;	PUNCT
eurjchem-2225	184	72	data	data	NOUN
eurjchem-2225	184	73	curation	curation	NOUN
eurjchem-2225	184	74	(	(	PUNCT
eurjchem-2225	184	75	molecular	molecular	ADJ
eurjchem-2225	184	76	docking	docking	NOUN
eurjchem-2225	184	77	):	):	PUNCT
eurjchem-2225	184	78	saminathan	saminathan	NOUN
eurjchem-2225	184	79	murugavel	murugavel	ADJ
eurjchem-2225	184	80	,	,	PUNCT
eurjchem-2225	184	81	sonachalam	sonachalam	NOUN
eurjchem-2225	184	82	sundramoorthy	sundramoorthy	ADJ
eurjchem-2225	184	83	;	;	PUNCT
eurjchem-2225	184	84	writing	write	VERB
eurjchem-2225	184	85	original	original	ADJ
eurjchem-2225	184	86	draft	draft	NOUN
eurjchem-2225	184	87	:	:	PUNCT
eurjchem-2225	184	88	rajni	rajni	NOUN
eurjchem-2225	184	89	kant	kant	PROPN
eurjchem-2225	184	90	;	;	PUNCT
eurjchem-2225	184	91	writing	write	VERB
eurjchem-2225	184	92	review	review	NOUN
eurjchem-2225	184	93	and	and	CCONJ
eurjchem-2225	184	94	editing	editing	NOUN
eurjchem-2225	184	95	:	:	PUNCT
eurjchem-2225	184	96	ruchika	ruchika	NOUN
eurjchem-2225	184	97	sharma	sharma	PROPN
eurjchem-2225	184	98	;	;	PUNCT
eurjchem-2225	184	99	visualization	visualization	NOUN
eurjchem-2225	184	100	:	:	PUNCT
eurjchem-2225	184	101	rajni	rajni	PROPN
eurjchem-2225	184	102	kant	kant	NOUN
eurjchem-2225	184	103	;	;	PUNCT
eurjchem-2225	184	104	supervision	supervision	NOUN
eurjchem-2225	184	105	:	:	PUNCT
eurjchem-2225	184	106	rajni	rajni	PROPN
eurjchem-2225	184	107	kant	kant	PROPN
eurjchem-2225	184	108	;	;	PUNCT
eurjchem-2225	184	109	project	project	NOUN
eurjchem-2225	184	110	administration	administration	NOUN
eurjchem-2225	184	111	:	:	PUNCT
eurjchem-2225	184	112	rajni	rajni	PROPN
eurjchem-2225	184	113	kant	kant	PROPN
eurjchem-2225	184	114	.	.	PUNCT
eurjchem-2225	185	1	orcid	orcid	PROPN
eurjchem-2225	185	2	and	and	CCONJ
eurjchem-2225	185	3	email	email	NOUN
eurjchem-2225	185	4	ruchika	ruchika	PROPN
eurjchem-2225	185	5	sharma	sharma	PROPN
eurjchem-2225	185	6	ruchi18nik@gmail.com	ruchi18nik@gmail.com	X
eurjchem-2225	186	1	https://orcid.org/0000-0002-5698-4067	https://orcid.org/0000-0002-5698-4067	PROPN
eurjchem-2225	186	2	sandeep	sandeep	PROPN
eurjchem-2225	186	3	ashok	ashok	PROPN
eurjchem-2225	186	4	sankpal	sankpal	PROPN
eurjchem-2225	186	5	sandeeporg1@gmail.com	sandeeporg1@gmail.com	X
eurjchem-2225	186	6	https://orcid.org/0000-0001-8209-5899	https://orcid.org/0000-0001-8209-5899	PROPN
eurjchem-2225	186	7	pradeep	pradeep	PROPN
eurjchem-2225	186	8	jangonda	jangonda	PROPN
eurjchem-2225	186	9	patil	patil	PROPN
eurjchem-2225	186	10	patilpradeep197@gmail.com	patilpradeep197@gmail.com	X
eurjchem-2225	187	1	https://orcid.org/0000-0002-2880-8226	https://orcid.org/0000-0002-2880-8226	NOUN
eurjchem-2225	187	2	https://www.ccdc.cam.ac.uk/structures/	https://www.ccdc.cam.ac.uk/structures/	ADJ
eurjchem-2225	187	3	mailto:data_request@ccdc.cam.ac.uk	mailto:data_request@ccdc.cam.ac.uk	NOUN
eurjchem-2225	187	4	mailto:data_request@ccdc.cam.ac.uk	mailto:data_request@ccdc.cam.ac.uk	VERB
eurjchem-2225	187	5	mailto:ruchi18nik@gmail.com	mailto:ruchi18nik@gmail.com	PROPN
eurjchem-2225	187	6	https://orcid.org/0000-0002-5698-4067	https://orcid.org/0000-0002-5698-4067	PROPN
eurjchem-2225	188	1	mailto:sandeeporg1@gmail.com	mailto:sandeeporg1@gmail.com	PROPN
eurjchem-2225	188	2	https://orcid.org/0000-0001-8209-5899	https://orcid.org/0000-0001-8209-5899	VERB
eurjchem-2225	188	3	mailto:patilpradeep197@gmail.com	mailto:patilpradeep197@gmail.com	X
eurjchem-2225	188	4	https://orcid.org/0000-0002-2880-8226	https://orcid.org/0000-0002-2880-8226	NOUN
eurjchem-2225	188	5	sharma	sharma	PROPN
eurjchem-2225	188	6	et	et	PROPN
eurjchem-2225	188	7	al	al	PROPN
eurjchem-2225	188	8	.	.	PUNCT
eurjchem-2225	188	9	/	/	SYM
eurjchem-2225	188	10	european	european	PROPN
eurjchem-2225	188	11	journal	journal	PROPN
eurjchem-2225	188	12	of	of	ADP
eurjchem-2225	188	13	chemistry	chemistry	NOUN
eurjchem-2225	188	14	13	13	NUM
eurjchem-2225	188	15	(	(	PUNCT
eurjchem-2225	188	16	2	2	NUM
eurjchem-2225	188	17	)	)	PUNCT
eurjchem-2225	188	18	(	(	PUNCT
eurjchem-2225	188	19	2022	2022	NUM
eurjchem-2225	188	20	)	)	PUNCT
eurjchem-2225	188	21	135	135	NUM
eurjchem-2225	188	22	-	-	SYM
eurjchem-2225	188	23	144	144	NUM
eurjchem-2225	188	24	143	143	NUM
eurjchem-2225	188	25	2022	2022	NUM
eurjchem-2225	188	26	–	–	PUNCT
eurjchem-2225	188	27	european	european	ADJ
eurjchem-2225	188	28	journal	journal	NOUN
eurjchem-2225	188	29	of	of	ADP
eurjchem-2225	188	30	chemistry	chemistry	NOUN
eurjchem-2225	188	31	–	–	PUNCT
eurjchem-2225	188	32	cc	cc	NOUN
eurjchem-2225	188	33	by	by	ADP
eurjchem-2225	188	34	nc	nc	PROPN
eurjchem-2225	188	35	–	–	PUNCT
eurjchem-2225	188	36	doi	doi	PROPN
eurjchem-2225	188	37	:	:	PUNCT
eurjchem-2225	188	38	10.5155	10.5155	NUM
eurjchem-2225	188	39	/	/	SYM
eurjchem-2225	188	40	eurjchem.13.2.135	eurjchem.13.2.135	NOUN
eurjchem-2225	188	41	-	-	SYM
eurjchem-2225	188	42	144.2225	144.2225	NUM
eurjchem-2225	188	43	saminathan	saminathan	NOUN
eurjchem-2225	188	44	murugavel	murugavel	VERB
eurjchem-2225	188	45	smurugavel27@gmail.com	smurugavel27@gmail.com	X
eurjchem-2225	189	1	https://orcid.org/0000-0002-4626-8104	https://orcid.org/0000-0002-4626-8104	VERB
eurjchem-2225	189	2	sonachalam	sonachalam	NOUN
eurjchem-2225	189	3	sundramoorthy	sundramoorthy	ADJ
eurjchem-2225	190	1	sunphysics17@gmail.com	sunphysics17@gmail.com	X
eurjchem-2225	190	2	https://orcid.org/0000-0002-5310-0692	https://orcid.org/0000-0002-5310-0692	PROPN
eurjchem-2225	190	3	rajni	rajni	PROPN
eurjchem-2225	190	4	kant	kant	PROPN
eurjchem-2225	190	5	rkant.ju@gmail.com	rkant.ju@gmail.com	PROPN
eurjchem-2225	190	6	https://orcid.org/0000-0001-8043-2329	https://orcid.org/0000-0001-8043-2329	PROPN
eurjchem-2225	190	7	references	reference	NOUN
eurjchem-2225	190	8	[	[	X
eurjchem-2225	190	9	1	1	NUM
eurjchem-2225	190	10	]	]	PUNCT
eurjchem-2225	190	11	.	.	PUNCT
eurjchem-2225	191	1	enders	ender	NOUN
eurjchem-2225	191	2	,	,	PUNCT
eurjchem-2225	191	3	d.	d.	PROPN
eurjchem-2225	191	4	;	;	PUNCT
eurjchem-2225	191	5	hüttl	hüttl	PROPN
eurjchem-2225	191	6	,	,	PUNCT
eurjchem-2225	191	7	m.	m.	PROPN
eurjchem-2225	191	8	r.	r.	PROPN
eurjchem-2225	191	9	m.	m.	PROPN
eurjchem-2225	191	10	;	;	PUNCT
eurjchem-2225	191	11	grondal	grondal	NOUN
eurjchem-2225	191	12	,	,	PUNCT
eurjchem-2225	191	13	c.	c.	PROPN
eurjchem-2225	191	14	;	;	PUNCT
eurjchem-2225	191	15	raabe	raabe	PROPN
eurjchem-2225	191	16	,	,	PUNCT
eurjchem-2225	191	17	g.	g.	PROPN
eurjchem-2225	191	18	control	control	PROPN
eurjchem-2225	191	19	of	of	ADP
eurjchem-2225	191	20	four	four	NUM
eurjchem-2225	191	21	stereocentres	stereocentre	NOUN
eurjchem-2225	191	22	in	in	ADP
eurjchem-2225	191	23	a	a	DET
eurjchem-2225	191	24	triple	triple	ADJ
eurjchem-2225	191	25	cascade	cascade	NOUN
eurjchem-2225	191	26	organocatalytic	organocatalytic	ADJ
eurjchem-2225	191	27	reaction	reaction	NOUN
eurjchem-2225	191	28	.	.	PUNCT
eurjchem-2225	192	1	nature	nature	NOUN
eurjchem-2225	192	2	2006	2006	NUM
eurjchem-2225	192	3	,	,	PUNCT
eurjchem-2225	192	4	441	441	NUM
eurjchem-2225	192	5	,	,	PUNCT
eurjchem-2225	192	6	861–863	861–863	NUM
eurjchem-2225	192	7	.	.	PUNCT
eurjchem-2225	193	1	[	[	X
eurjchem-2225	193	2	2	2	NUM
eurjchem-2225	193	3	]	]	PUNCT
eurjchem-2225	193	4	.	.	PUNCT
eurjchem-2225	194	1	padwa	padwa	PROPN
eurjchem-2225	194	2	,	,	PUNCT
eurjchem-2225	194	3	a.	a.	NOUN
eurjchem-2225	194	4	domino	domino	NOUN
eurjchem-2225	194	5	reactions	reaction	NOUN
eurjchem-2225	194	6	of	of	ADP
eurjchem-2225	194	7	rhodium(ii	rhodium(ii	NOUN
eurjchem-2225	194	8	)	)	PUNCT
eurjchem-2225	194	9	carbenoids	carbenoid	NOUN
eurjchem-2225	194	10	for	for	ADP
eurjchem-2225	194	11	alkaloid	alkaloid	ADJ
eurjchem-2225	194	12	synthesis	synthesis	NOUN
eurjchem-2225	194	13	.	.	PUNCT
eurjchem-2225	195	1	chem	chem	NOUN
eurjchem-2225	195	2	.	.	PUNCT
eurjchem-2225	196	1	soc	soc	PROPN
eurjchem-2225	196	2	.	.	PUNCT
eurjchem-2225	197	1	rev	rev	PROPN
eurjchem-2225	197	2	.	.	PROPN
eurjchem-2225	197	3	2009	2009	NUM
eurjchem-2225	197	4	,	,	PUNCT
eurjchem-2225	197	5	38	38	NUM
eurjchem-2225	197	6	,	,	PUNCT
eurjchem-2225	197	7	3072–3081	3072–3081	NUM
eurjchem-2225	197	8	.	.	PUNCT
eurjchem-2225	198	1	[	[	X
eurjchem-2225	198	2	3	3	NUM
eurjchem-2225	198	3	]	]	PUNCT
eurjchem-2225	198	4	.	.	PUNCT
eurjchem-2225	198	5	mojtahedi	mojtahedi	NOUN
eurjchem-2225	198	6	,	,	PUNCT
eurjchem-2225	198	7	m.	m.	NOUN
eurjchem-2225	198	8	m.	m.	NOUN
eurjchem-2225	198	9	;	;	PUNCT
eurjchem-2225	198	10	pourabdi	pourabdi	PROPN
eurjchem-2225	198	11	,	,	PUNCT
eurjchem-2225	198	12	l.	l.	PROPN
eurjchem-2225	198	13	;	;	PUNCT
eurjchem-2225	198	14	abaee	abaee	ADJ
eurjchem-2225	198	15	,	,	PUNCT
eurjchem-2225	198	16	m.	m.	NOUN
eurjchem-2225	198	17	s.	s.	PROPN
eurjchem-2225	198	18	;	;	PUNCT
eurjchem-2225	198	19	jami	jami	PROPN
eurjchem-2225	198	20	,	,	PUNCT
eurjchem-2225	198	21	h.	h.	PROPN
eurjchem-2225	198	22	;	;	PUNCT
eurjchem-2225	198	23	dini	dini	NOUN
eurjchem-2225	198	24	,	,	PUNCT
eurjchem-2225	198	25	m.	m.	NOUN
eurjchem-2225	198	26	;	;	PUNCT
eurjchem-2225	198	27	halvagar	halvagar	NOUN
eurjchem-2225	198	28	,	,	PUNCT
eurjchem-2225	198	29	m.	m.	PROPN
eurjchem-2225	198	30	r.	r.	PROPN
eurjchem-2225	198	31	facile	facile	VERB
eurjchem-2225	198	32	one	one	NUM
eurjchem-2225	198	33	-	-	PUNCT
eurjchem-2225	198	34	pot	pot	NOUN
eurjchem-2225	198	35	synthesis	synthesis	NOUN
eurjchem-2225	198	36	of	of	ADP
eurjchem-2225	198	37	novel	novel	ADJ
eurjchem-2225	198	38	ortho	ortho	NOUN
eurjchem-2225	198	39	-	-	PUNCT
eurjchem-2225	198	40	aminocarbonitriles	aminocarbonitrile	NOUN
eurjchem-2225	198	41	and	and	CCONJ
eurjchem-2225	198	42	dicyanoanilines	dicyanoaniline	NOUN
eurjchem-2225	198	43	fused	fuse	VERB
eurjchem-2225	198	44	to	to	ADP
eurjchem-2225	198	45	heterocycles	heterocycle	NOUN
eurjchem-2225	198	46	via	via	ADP
eurjchem-2225	198	47	pseudo	pseudo	NOUN
eurjchem-2225	198	48	four	four	NUM
eurjchem-2225	198	49	-	-	PUNCT
eurjchem-2225	198	50	component	component	NOUN
eurjchem-2225	198	51	reactions	reaction	NOUN
eurjchem-2225	198	52	.	.	PUNCT
eurjchem-2225	199	1	tetrahedron	tetrahedron	NOUN
eurjchem-2225	199	2	2016	2016	NUM
eurjchem-2225	199	3	,	,	PUNCT
eurjchem-2225	199	4	72	72	NUM
eurjchem-2225	199	5	,	,	PUNCT
eurjchem-2225	199	6	1699–1705	1699–1705	NUM
eurjchem-2225	199	7	.	.	PUNCT
eurjchem-2225	200	1	[	[	X
eurjchem-2225	200	2	4	4	NUM
eurjchem-2225	200	3	]	]	PUNCT
eurjchem-2225	200	4	.	.	PUNCT
eurjchem-2225	201	1	rong	rong	PROPN
eurjchem-2225	201	2	,	,	PUNCT
eurjchem-2225	201	3	l.	l.	PROPN
eurjchem-2225	201	4	;	;	PUNCT
eurjchem-2225	201	5	tao	tao	PROPN
eurjchem-2225	201	6	,	,	PUNCT
eurjchem-2225	201	7	s.	s.	PROPN
eurjchem-2225	201	8	;	;	PUNCT
eurjchem-2225	201	9	xia	xia	PROPN
eurjchem-2225	201	10	,	,	PUNCT
eurjchem-2225	201	11	s.	s.	PROPN
eurjchem-2225	201	12	;	;	PUNCT
eurjchem-2225	201	13	liu	liu	PROPN
eurjchem-2225	201	14	,	,	PUNCT
eurjchem-2225	201	15	l.	l.	PROPN
eurjchem-2225	201	16	;	;	PUNCT
eurjchem-2225	201	17	yin	yin	PROPN
eurjchem-2225	201	18	,	,	PUNCT
eurjchem-2225	201	19	s.	s.	PROPN
eurjchem-2225	201	20	;	;	PUNCT
eurjchem-2225	201	21	shi	shi	PROPN
eurjchem-2225	201	22	,	,	PUNCT
eurjchem-2225	201	23	y.	y.	PROPN
eurjchem-2225	201	24	an	an	DET
eurjchem-2225	201	25	efficient	efficient	ADJ
eurjchem-2225	201	26	synthesis	synthesis	NOUN
eurjchem-2225	201	27	of	of	ADP
eurjchem-2225	201	28	2	2	NUM
eurjchem-2225	201	29	-	-	PUNCT
eurjchem-2225	201	30	amino-4	amino-4	NOUN
eurjchem-2225	201	31	-	-	PUNCT
eurjchem-2225	201	32	aryl-6,7,8,9	aryl-6,7,8,9	NOUN
eurjchem-2225	201	33	-	-	PUNCT
eurjchem-2225	201	34	tetrahydro-5h	tetrahydro-5h	NOUN
eurjchem-2225	201	35	-	-	PUNCT
eurjchem-2225	201	36	benzo[7]annulene-1,3dicarbonitriles	benzo[7]annulene-1,3dicarbonitrile	NOUN
eurjchem-2225	201	37	in	in	ADP
eurjchem-2225	201	38	thf	thf	NOUN
eurjchem-2225	201	39	with	with	ADP
eurjchem-2225	201	40	dbu	dbu	NOUN
eurjchem-2225	201	41	as	as	ADP
eurjchem-2225	201	42	catalyst	catalyst	NOUN
eurjchem-2225	201	43	.	.	PUNCT
eurjchem-2225	202	1	res	re	NOUN
eurjchem-2225	202	2	.	.	PROPN
eurjchem-2225	202	3	chem	chem	PROPN
eurjchem-2225	202	4	.	.	PUNCT
eurjchem-2225	203	1	intermed	interme	VERB
eurjchem-2225	203	2	.	.	PROPN
eurjchem-2225	204	1	2012	2012	NUM
eurjchem-2225	204	2	,	,	PUNCT
eurjchem-2225	204	3	38	38	NUM
eurjchem-2225	204	4	,	,	PUNCT
eurjchem-2225	204	5	1647–1654	1647–1654	NUM
eurjchem-2225	204	6	.	.	PUNCT
eurjchem-2225	205	1	[	[	X
eurjchem-2225	205	2	5	5	NUM
eurjchem-2225	205	3	]	]	PUNCT
eurjchem-2225	205	4	.	.	PUNCT
eurjchem-2225	205	5	shabalala	shabalala	NOUN
eurjchem-2225	205	6	,	,	PUNCT
eurjchem-2225	205	7	n.	n.	PROPN
eurjchem-2225	205	8	g.	g.	PROPN
eurjchem-2225	205	9	;	;	PUNCT
eurjchem-2225	205	10	maddila	maddila	PROPN
eurjchem-2225	205	11	,	,	PUNCT
eurjchem-2225	205	12	s.	s.	PROPN
eurjchem-2225	205	13	;	;	PUNCT
eurjchem-2225	205	14	jonnalagadda	jonnalagadda	PROPN
eurjchem-2225	205	15	,	,	PUNCT
eurjchem-2225	205	16	s.	s.	PROPN
eurjchem-2225	205	17	b.	b.	PROPN
eurjchem-2225	205	18	facile	facile	VERB
eurjchem-2225	205	19	one	one	NUM
eurjchem-2225	205	20	-	-	PUNCT
eurjchem-2225	205	21	pot	pot	NOUN
eurjchem-2225	205	22	green	green	ADJ
eurjchem-2225	205	23	synthesis	synthesis	NOUN
eurjchem-2225	205	24	of	of	ADP
eurjchem-2225	205	25	tetrahydrobiphenylene-1,3	tetrahydrobiphenylene-1,3	NOUN
eurjchem-2225	205	26	-	-	PUNCT
eurjchem-2225	205	27	dicarbonitriles	dicarbonitrile	NOUN
eurjchem-2225	205	28	in	in	ADP
eurjchem-2225	205	29	aqueous	aqueous	ADJ
eurjchem-2225	205	30	media	medium	NOUN
eurjchem-2225	205	31	under	under	ADP
eurjchem-2225	205	32	ultrasound	ultrasound	ADJ
eurjchem-2225	205	33	irradiation	irradiation	NOUN
eurjchem-2225	205	34	.	.	PUNCT
eurjchem-2225	206	1	res	re	NOUN
eurjchem-2225	206	2	.	.	PROPN
eurjchem-2225	206	3	chem	chem	PROPN
eurjchem-2225	206	4	.	.	PUNCT
eurjchem-2225	207	1	intermed	interme	VERB
eurjchem-2225	207	2	.	.	PROPN
eurjchem-2225	208	1	2016	2016	NUM
eurjchem-2225	208	2	,	,	PUNCT
eurjchem-2225	208	3	42	42	NUM
eurjchem-2225	208	4	,	,	PUNCT
eurjchem-2225	208	5	8097–8108	8097–8108	NUM
eurjchem-2225	208	6	.	.	PUNCT
eurjchem-2225	209	1	[	[	X
eurjchem-2225	209	2	6	6	NUM
eurjchem-2225	209	3	]	]	PUNCT
eurjchem-2225	209	4	.	.	PUNCT
eurjchem-2225	209	5	abaee	abaee	ADJ
eurjchem-2225	209	6	,	,	PUNCT
eurjchem-2225	209	7	m.	m.	NOUN
eurjchem-2225	209	8	s.	s.	PROPN
eurjchem-2225	209	9	;	;	PUNCT
eurjchem-2225	209	10	ehteshami	ehteshami	PROPN
eurjchem-2225	209	11	,	,	PUNCT
eurjchem-2225	209	12	f.	f.	PROPN
eurjchem-2225	209	13	;	;	PUNCT
eurjchem-2225	209	14	forghani	forghani	PROPN
eurjchem-2225	209	15	,	,	PUNCT
eurjchem-2225	209	16	s.	s.	PROPN
eurjchem-2225	209	17	;	;	PUNCT
eurjchem-2225	209	18	mojtahedi	mojtahedi	NOUN
eurjchem-2225	209	19	,	,	PUNCT
eurjchem-2225	209	20	m.	m.	NOUN
eurjchem-2225	209	21	m.	m.	NOUN
eurjchem-2225	209	22	;	;	PUNCT
eurjchem-2225	209	23	hadizadeh	hadizadeh	NOUN
eurjchem-2225	209	24	,	,	PUNCT
eurjchem-2225	209	25	a.	a.	NOUN
eurjchem-2225	209	26	facile	facile	VERB
eurjchem-2225	209	27	one	one	NUM
eurjchem-2225	209	28	-	-	PUNCT
eurjchem-2225	209	29	pot	pot	NOUN
eurjchem-2225	209	30	synthesis	synthesis	NOUN
eurjchem-2225	209	31	of	of	ADP
eurjchem-2225	209	32	novel	novel	ADJ
eurjchem-2225	209	33	dicyanoanilines	dicyanoaniline	NOUN
eurjchem-2225	209	34	fused	fuse	VERB
eurjchem-2225	209	35	to	to	ADP
eurjchem-2225	209	36	dithiane	dithiane	NOUN
eurjchem-2225	209	37	ring	ring	NOUN
eurjchem-2225	209	38	via	via	ADP
eurjchem-2225	209	39	a	a	DET
eurjchem-2225	209	40	pseudo	pseudo	NOUN
eurjchem-2225	209	41	-	-	ADJ
eurjchem-2225	209	42	four	four	NUM
eurjchem-2225	209	43	-	-	PUNCT
eurjchem-2225	209	44	component	component	NOUN
eurjchem-2225	209	45	reaction	reaction	NOUN
eurjchem-2225	209	46	.	.	PUNCT
eurjchem-2225	210	1	j.	j.	PROPN
eurjchem-2225	210	2	iran	iran	PROPN
eurjchem-2225	210	3	.	.	PUNCT
eurjchem-2225	211	1	chem	chem	PROPN
eurjchem-2225	211	2	.	.	PUNCT
eurjchem-2225	212	1	soc	soc	PROPN
eurjchem-2225	212	2	.	.	PUNCT
eurjchem-2225	213	1	2017	2017	NUM
eurjchem-2225	213	2	,	,	PUNCT
eurjchem-2225	213	3	14	14	NUM
eurjchem-2225	213	4	,	,	PUNCT
eurjchem-2225	213	5	1151–1157	1151–1157	NUM
eurjchem-2225	213	6	.	.	PUNCT
eurjchem-2225	214	1	[	[	X
eurjchem-2225	214	2	7	7	NUM
eurjchem-2225	214	3	]	]	PUNCT
eurjchem-2225	214	4	.	.	PUNCT
eurjchem-2225	214	5	cui	cui	PROPN
eurjchem-2225	214	6	,	,	PUNCT
eurjchem-2225	214	7	s.-l	s.-l	NOUN
eurjchem-2225	214	8	.	.	PUNCT
eurjchem-2225	214	9	;	;	PUNCT
eurjchem-2225	214	10	lin	lin	PROPN
eurjchem-2225	214	11	,	,	PUNCT
eurjchem-2225	214	12	x.-f	x.-f	NOUN
eurjchem-2225	214	13	.	.	PUNCT
eurjchem-2225	214	14	;	;	PUNCT
eurjchem-2225	214	15	wang	wang	PROPN
eurjchem-2225	214	16	,	,	PUNCT
eurjchem-2225	214	17	y.-g	y.-g	PROPN
eurjchem-2225	214	18	.	.	PUNCT
eurjchem-2225	215	1	parallel	parallel	ADJ
eurjchem-2225	215	2	synthesis	synthesis	NOUN
eurjchem-2225	215	3	of	of	ADP
eurjchem-2225	215	4	strongly	strongly	ADV
eurjchem-2225	215	5	fluorescent	fluorescent	ADJ
eurjchem-2225	215	6	polysubstituted	polysubstitute	VERB
eurjchem-2225	215	7	2,6	2,6	NOUN
eurjchem-2225	215	8	-	-	NOUN
eurjchem-2225	215	9	dicyanoanilines	dicyanoaniline	NOUN
eurjchem-2225	215	10	via	via	ADP
eurjchem-2225	215	11	microwavepromoted	microwavepromote	VERB
eurjchem-2225	215	12	multicomponent	multicomponent	NOUN
eurjchem-2225	215	13	reaction	reaction	NOUN
eurjchem-2225	215	14	.	.	PUNCT
eurjchem-2225	216	1	j.	j.	PROPN
eurjchem-2225	216	2	org	org	PROPN
eurjchem-2225	216	3	.	.	PUNCT
eurjchem-2225	216	4	chem	chem	PROPN
eurjchem-2225	216	5	.	.	PUNCT
eurjchem-2225	217	1	2005	2005	NUM
eurjchem-2225	217	2	,	,	PUNCT
eurjchem-2225	217	3	70	70	NUM
eurjchem-2225	217	4	,	,	PUNCT
eurjchem-2225	217	5	2866	2866	NUM
eurjchem-2225	217	6	–	–	PUNCT
eurjchem-2225	217	7	2869	2869	NUM
eurjchem-2225	217	8	.	.	PUNCT
eurjchem-2225	218	1	[	[	X
eurjchem-2225	218	2	8	8	NUM
eurjchem-2225	218	3	]	]	PUNCT
eurjchem-2225	218	4	.	.	PUNCT
eurjchem-2225	219	1	sepioł	sepioł	PROPN
eurjchem-2225	219	2	,	,	PUNCT
eurjchem-2225	219	3	j.	j.	PROPN
eurjchem-2225	219	4	;	;	PUNCT
eurjchem-2225	219	5	milart	milart	PROPN
eurjchem-2225	219	6	,	,	PUNCT
eurjchem-2225	219	7	p.	p.	NOUN
eurjchem-2225	219	8	elimination	elimination	NOUN
eurjchem-2225	219	9	of	of	ADP
eurjchem-2225	219	10	the	the	DET
eurjchem-2225	219	11	nitrile	nitrile	ADJ
eurjchem-2225	219	12	group	group	NOUN
eurjchem-2225	219	13	from	from	ADP
eurjchem-2225	219	14	oaminonitriles	oaminonitrile	NOUN
eurjchem-2225	219	15	—	—	PUNCT
eurjchem-2225	219	16	iv	iv	X
eurjchem-2225	219	17	.	.	PUNCT
eurjchem-2225	219	18	tetrahedron	tetrahedron	PROPN
eurjchem-2225	219	19	1985	1985	NUM
eurjchem-2225	219	20	,	,	PUNCT
eurjchem-2225	219	21	41	41	NUM
eurjchem-2225	219	22	,	,	PUNCT
eurjchem-2225	219	23	5261–5265	5261–5265	NUM
eurjchem-2225	219	24	.	.	PUNCT
eurjchem-2225	220	1	[	[	X
eurjchem-2225	220	2	9	9	NUM
eurjchem-2225	220	3	]	]	PUNCT
eurjchem-2225	220	4	.	.	PUNCT
eurjchem-2225	220	5	kurreck	kurreck	PROPN
eurjchem-2225	220	6	,	,	PUNCT
eurjchem-2225	220	7	h.	h.	PROPN
eurjchem-2225	220	8	;	;	PUNCT
eurjchem-2225	220	9	huber	huber	PROPN
eurjchem-2225	220	10	,	,	PUNCT
eurjchem-2225	220	11	m.	m.	NOUN
eurjchem-2225	220	12	modellreaktionen	modellreaktionen	PROPN
eurjchem-2225	220	13	für	für	PROPN
eurjchem-2225	220	14	die	die	VERB
eurjchem-2225	220	15	photosynthese	photosynthese	ADJ
eurjchem-2225	220	16	–	–	PUNCT
eurjchem-2225	220	17	photoinduzierter	photoinduzierter	NOUN
eurjchem-2225	220	18	ladungsund	ladungsund	ADJ
eurjchem-2225	220	19	energietransfer	energietransfer	PROPN
eurjchem-2225	220	20	zwischen	zwischen	PROPN
eurjchem-2225	220	21	verknüpften	verknüpften	PROPN
eurjchem-2225	220	22	porphyrinund	porphyrinund	PROPN
eurjchem-2225	220	23	chinon	chinon	NOUN
eurjchem-2225	220	24	-	-	PUNCT
eurjchem-2225	220	25	einheiten	einheiten	VERB
eurjchem-2225	220	26	.	.	PUNCT
eurjchem-2225	221	1	angew	angew	PROPN
eurjchem-2225	221	2	.	.	PUNCT
eurjchem-2225	222	1	chem	chem	PROPN
eurjchem-2225	222	2	.	.	PUNCT
eurjchem-2225	223	1	weinheim	weinheim	PROPN
eurjchem-2225	223	2	bergstr	bergstr	PROPN
eurjchem-2225	223	3	.	.	PUNCT
eurjchem-2225	224	1	ger	ger	PROPN
eurjchem-2225	224	2	.	.	PUNCT
eurjchem-2225	225	1	1995	1995	NUM
eurjchem-2225	225	2	,	,	PUNCT
eurjchem-2225	225	3	107	107	NUM
eurjchem-2225	225	4	,	,	PUNCT
eurjchem-2225	225	5	929–947	929–947	NUM
eurjchem-2225	225	6	.	.	PUNCT
eurjchem-2225	226	1	[	[	X
eurjchem-2225	226	2	10	10	NUM
eurjchem-2225	226	3	]	]	PUNCT
eurjchem-2225	226	4	.	.	PUNCT
eurjchem-2225	227	1	moshtaghi	moshtaghi	PROPN
eurjchem-2225	227	2	zonouz	zonouz	PROPN
eurjchem-2225	227	3	,	,	PUNCT
eurjchem-2225	227	4	a.	a.	NOUN
eurjchem-2225	227	5	;	;	PUNCT
eurjchem-2225	227	6	eskandari	eskandari	PROPN
eurjchem-2225	227	7	,	,	PUNCT
eurjchem-2225	227	8	i.	i.	PROPN
eurjchem-2225	227	9	;	;	PUNCT
eurjchem-2225	227	10	notash	notash	PROPN
eurjchem-2225	227	11	,	,	PUNCT
eurjchem-2225	227	12	b.	b.	PROPN
eurjchem-2225	227	13	an	an	DET
eurjchem-2225	227	14	efficient	efficient	ADJ
eurjchem-2225	227	15	and	and	CCONJ
eurjchem-2225	227	16	green	green	ADJ
eurjchem-2225	227	17	procedure	procedure	NOUN
eurjchem-2225	227	18	for	for	ADP
eurjchem-2225	227	19	the	the	DET
eurjchem-2225	227	20	synthesis	synthesis	NOUN
eurjchem-2225	227	21	of	of	ADP
eurjchem-2225	227	22	highly	highly	ADV
eurjchem-2225	227	23	substituted	substitute	VERB
eurjchem-2225	227	24	polyhydronaphthalene	polyhydronaphthalene	NOUN
eurjchem-2225	227	25	derivatives	derivative	NOUN
eurjchem-2225	227	26	via	via	ADP
eurjchem-2225	227	27	a	a	DET
eurjchem-2225	227	28	one	one	NUM
eurjchem-2225	227	29	-	-	PUNCT
eurjchem-2225	227	30	pot	pot	NOUN
eurjchem-2225	227	31	,	,	PUNCT
eurjchem-2225	227	32	multi	multi	ADJ
eurjchem-2225	227	33	-	-	ADJ
eurjchem-2225	227	34	component	component	ADJ
eurjchem-2225	227	35	reaction	reaction	NOUN
eurjchem-2225	227	36	in	in	ADP
eurjchem-2225	227	37	aqueous	aqueous	ADJ
eurjchem-2225	227	38	media	medium	NOUN
eurjchem-2225	227	39	.	.	PUNCT
eurjchem-2225	228	1	curr	curr	PROPN
eurjchem-2225	228	2	.	.	PUNCT
eurjchem-2225	228	3	chem	chem	PROPN
eurjchem-2225	228	4	.	.	PUNCT
eurjchem-2225	229	1	lett	lett	PROPN
eurjchem-2225	229	2	.	.	PROPN
eurjchem-2225	230	1	2015	2015	NUM
eurjchem-2225	230	2	,	,	PUNCT
eurjchem-2225	230	3	85–92	85–92	NUM
eurjchem-2225	230	4	.	.	PUNCT
eurjchem-2225	231	1	[	[	X
eurjchem-2225	231	2	11	11	NUM
eurjchem-2225	231	3	]	]	PUNCT
eurjchem-2225	231	4	.	.	PUNCT
eurjchem-2225	232	1	singh	singh	PROPN
eurjchem-2225	232	2	,	,	PUNCT
eurjchem-2225	232	3	f.	f.	PROPN
eurjchem-2225	232	4	v.	v.	PROPN
eurjchem-2225	232	5	;	;	PUNCT
eurjchem-2225	232	6	vatsyayan	vatsyayan	PROPN
eurjchem-2225	232	7	,	,	PUNCT
eurjchem-2225	232	8	r.	r.	PROPN
eurjchem-2225	232	9	;	;	PUNCT
eurjchem-2225	232	10	roy	roy	PROPN
eurjchem-2225	232	11	,	,	PUNCT
eurjchem-2225	232	12	u.	u.	PROPN
eurjchem-2225	232	13	;	;	PUNCT
eurjchem-2225	232	14	goel	goel	PROPN
eurjchem-2225	232	15	,	,	PUNCT
eurjchem-2225	232	16	a.	a.	PROPN
eurjchem-2225	232	17	arylanthranilodinitriles	arylanthranilodinitriles	PROPN
eurjchem-2225	232	18	:	:	PUNCT
eurjchem-2225	232	19	a	a	DET
eurjchem-2225	232	20	new	new	ADJ
eurjchem-2225	232	21	biaryl	biaryl	NOUN
eurjchem-2225	232	22	class	class	NOUN
eurjchem-2225	232	23	of	of	ADP
eurjchem-2225	232	24	antileishmanial	antileishmanial	ADJ
eurjchem-2225	232	25	agents	agent	NOUN
eurjchem-2225	232	26	.	.	PUNCT
eurjchem-2225	233	1	bioorg	bioorg	PROPN
eurjchem-2225	233	2	.	.	PUNCT
eurjchem-2225	234	1	med	med	PROPN
eurjchem-2225	234	2	.	.	PROPN
eurjchem-2225	234	3	chem	chem	PROPN
eurjchem-2225	234	4	.	.	PUNCT
eurjchem-2225	235	1	lett	lett	PROPN
eurjchem-2225	235	2	.	.	PUNCT
eurjchem-2225	236	1	2006	2006	NUM
eurjchem-2225	236	2	,	,	PUNCT
eurjchem-2225	236	3	16	16	NUM
eurjchem-2225	236	4	,	,	PUNCT
eurjchem-2225	236	5	2734–2737	2734–2737	NUM
eurjchem-2225	236	6	.	.	PUNCT
eurjchem-2225	237	1	[	[	X
eurjchem-2225	237	2	12	12	NUM
eurjchem-2225	237	3	]	]	PUNCT
eurjchem-2225	237	4	.	.	PUNCT
eurjchem-2225	238	1	elinson	elinson	PROPN
eurjchem-2225	238	2	,	,	PUNCT
eurjchem-2225	238	3	m.	m.	NOUN
eurjchem-2225	238	4	n.	n.	PROPN
eurjchem-2225	238	5	;	;	PUNCT
eurjchem-2225	238	6	ilovaisky	ilovaisky	ADJ
eurjchem-2225	238	7	,	,	PUNCT
eurjchem-2225	238	8	a.	a.	NOUN
eurjchem-2225	238	9	i.	i.	PROPN
eurjchem-2225	238	10	;	;	PUNCT
eurjchem-2225	238	11	merkulova	merkulova	PROPN
eurjchem-2225	238	12	,	,	PUNCT
eurjchem-2225	238	13	v.	v.	ADP
eurjchem-2225	238	14	m.	m.	NOUN
eurjchem-2225	238	15	;	;	PUNCT
eurjchem-2225	238	16	barba	barba	PROPN
eurjchem-2225	238	17	,	,	PUNCT
eurjchem-2225	238	18	f.	f.	PROPN
eurjchem-2225	238	19	;	;	PUNCT
eurjchem-2225	238	20	batanero	batanero	PROPN
eurjchem-2225	238	21	,	,	PUNCT
eurjchem-2225	238	22	b.	b.	PROPN
eurjchem-2225	238	23	general	general	PROPN
eurjchem-2225	238	24	approach	approach	NOUN
eurjchem-2225	238	25	to	to	ADP
eurjchem-2225	238	26	spiroacenaphthylene	spiroacenaphthylene	NOUN
eurjchem-2225	238	27	pentacyclic	pentacyclic	ADJ
eurjchem-2225	238	28	systems	system	NOUN
eurjchem-2225	238	29	:	:	PUNCT
eurjchem-2225	238	30	direct	direct	ADJ
eurjchem-2225	238	31	multicomponent	multicomponent	NOUN
eurjchem-2225	238	32	assembling	assembling	NOUN
eurjchem-2225	238	33	of	of	ADP
eurjchem-2225	238	34	acenaphthenequinone	acenaphthenequinone	NOUN
eurjchem-2225	238	35	and	and	CCONJ
eurjchem-2225	238	36	cyclic	cyclic	NOUN
eurjchem-2225	238	37	carbonyl	carbonyl	NOUN
eurjchem-2225	238	38	compounds	compound	NOUN
eurjchem-2225	238	39	with	with	ADP
eurjchem-2225	238	40	two	two	NUM
eurjchem-2225	238	41	molecules	molecule	NOUN
eurjchem-2225	238	42	of	of	ADP
eurjchem-2225	238	43	malononitrile	malononitrile	NOUN
eurjchem-2225	238	44	.	.	PUNCT
eurjchem-2225	239	1	tetrahedron	tetrahedron	NOUN
eurjchem-2225	239	2	2013	2013	NUM
eurjchem-2225	239	3	,	,	PUNCT
eurjchem-2225	239	4	69	69	NUM
eurjchem-2225	239	5	,	,	PUNCT
eurjchem-2225	239	6	7125–7130	7125–7130	NUM
eurjchem-2225	239	7	.	.	PUNCT
eurjchem-2225	240	1	[	[	X
eurjchem-2225	240	2	13	13	NUM
eurjchem-2225	240	3	]	]	PUNCT
eurjchem-2225	240	4	.	.	PUNCT
eurjchem-2225	241	1	ghosh	ghosh	PROPN
eurjchem-2225	241	2	,	,	PUNCT
eurjchem-2225	241	3	k.	k.	PROPN
eurjchem-2225	241	4	;	;	PUNCT
eurjchem-2225	241	5	kar	kar	PROPN
eurjchem-2225	241	6	,	,	PUNCT
eurjchem-2225	241	7	d.	d.	PROPN
eurjchem-2225	241	8	;	;	PUNCT
eurjchem-2225	241	9	panja	panja	PROPN
eurjchem-2225	241	10	,	,	PUNCT
eurjchem-2225	241	11	s.	s.	PROPN
eurjchem-2225	241	12	;	;	PUNCT
eurjchem-2225	241	13	bhattacharya	bhattacharya	PROPN
eurjchem-2225	241	14	,	,	PUNCT
eurjchem-2225	241	15	s.	s.	PROPN
eurjchem-2225	241	16	ion	ion	NOUN
eurjchem-2225	241	17	conducting	conduct	VERB
eurjchem-2225	241	18	cholesterol	cholesterol	NOUN
eurjchem-2225	241	19	appended	append	VERB
eurjchem-2225	241	20	pyridinium	pyridinium	NOUN
eurjchem-2225	241	21	bisamide	bisamide	ADV
eurjchem-2225	241	22	-	-	PUNCT
eurjchem-2225	241	23	based	base	VERB
eurjchem-2225	241	24	gel	gel	NOUN
eurjchem-2225	241	25	for	for	ADP
eurjchem-2225	241	26	the	the	DET
eurjchem-2225	241	27	selective	selective	ADJ
eurjchem-2225	241	28	detection	detection	NOUN
eurjchem-2225	241	29	of	of	ADP
eurjchem-2225	241	30	ag+and	ag+and	PRON
eurjchem-2225	241	31	cl−ions	cl−ion	NOUN
eurjchem-2225	241	32	.	.	PUNCT
eurjchem-2225	242	1	rsc	rsc	PROPN
eurjchem-2225	242	2	adv	adv	PROPN
eurjchem-2225	242	3	.	.	PROPN
eurjchem-2225	242	4	2014	2014	NUM
eurjchem-2225	242	5	,	,	PUNCT
eurjchem-2225	242	6	4	4	NUM
eurjchem-2225	242	7	,	,	PUNCT
eurjchem-2225	242	8	3732–3737	3732–3737	NUM
eurjchem-2225	242	9	.	.	PUNCT
eurjchem-2225	243	1	[	[	X
eurjchem-2225	243	2	14	14	NUM
eurjchem-2225	243	3	]	]	PUNCT
eurjchem-2225	243	4	.	.	PUNCT
eurjchem-2225	244	1	chinchkar	chinchkar	PROPN
eurjchem-2225	244	2	,	,	PUNCT
eurjchem-2225	244	3	s.	s.	PROPN
eurjchem-2225	244	4	m.	m.	PROPN
eurjchem-2225	244	5	;	;	PUNCT
eurjchem-2225	244	6	patil	patil	PROPN
eurjchem-2225	244	7	,	,	PUNCT
eurjchem-2225	244	8	j.	j.	PROPN
eurjchem-2225	244	9	d.	d.	PROPN
eurjchem-2225	244	10	;	;	PUNCT
eurjchem-2225	244	11	korade	korade	PROPN
eurjchem-2225	244	12	,	,	PUNCT
eurjchem-2225	244	13	s.	s.	PROPN
eurjchem-2225	244	14	n.	n.	PROPN
eurjchem-2225	244	15	;	;	PUNCT
eurjchem-2225	244	16	gokavi	gokavi	VERB
eurjchem-2225	244	17	,	,	PUNCT
eurjchem-2225	244	18	g.	g.	PROPN
eurjchem-2225	244	19	s.	s.	PROPN
eurjchem-2225	244	20	;	;	PUNCT
eurjchem-2225	244	21	shejawal	shejawal	PROPN
eurjchem-2225	244	22	,	,	PUNCT
eurjchem-2225	244	23	r.	r.	PROPN
eurjchem-2225	244	24	v.	v.	PROPN
eurjchem-2225	244	25	;	;	PUNCT
eurjchem-2225	244	26	pore	pore	VERB
eurjchem-2225	244	27	,	,	PUNCT
eurjchem-2225	244	28	d.	d.	PROPN
eurjchem-2225	244	29	m.	m.	PROPN
eurjchem-2225	244	30	dabco	dabco	PROPN
eurjchem-2225	244	31	:	:	PUNCT
eurjchem-2225	244	32	an	an	DET
eurjchem-2225	244	33	efficient	efficient	ADJ
eurjchem-2225	244	34	catalyst	catalyst	NOUN
eurjchem-2225	244	35	for	for	ADP
eurjchem-2225	244	36	pseudo	pseudo	NOUN
eurjchem-2225	244	37	multi	multi	ADJ
eurjchem-2225	244	38	-	-	ADJ
eurjchem-2225	244	39	component	component	ADJ
eurjchem-2225	244	40	reaction	reaction	NOUN
eurjchem-2225	244	41	of	of	ADP
eurjchem-2225	244	42	cyclic	cyclic	ADJ
eurjchem-2225	244	43	ketone	ketone	NOUN
eurjchem-2225	244	44	,	,	PUNCT
eurjchem-2225	244	45	aldehyde	aldehyde	NOUN
eurjchem-2225	244	46	and	and	CCONJ
eurjchem-2225	244	47	malononitrile	malononitrile	NOUN
eurjchem-2225	244	48	.	.	PUNCT
eurjchem-2225	245	1	lett	lett	PROPN
eurjchem-2225	245	2	.	.	PUNCT
eurjchem-2225	245	3	org	org	PROPN
eurjchem-2225	245	4	.	.	PUNCT
eurjchem-2225	245	5	chem	chem	PROPN
eurjchem-2225	245	6	.	.	PUNCT
eurjchem-2225	246	1	2017	2017	NUM
eurjchem-2225	246	2	,	,	PUNCT
eurjchem-2225	246	3	14(6	14(6	NOUN
eurjchem-2225	246	4	)	)	PUNCT
eurjchem-2225	246	5	,	,	PUNCT
eurjchem-2225	247	1	403–408	403–408	NUM
eurjchem-2225	247	2	.	.	PUNCT
eurjchem-2225	248	1	[	[	X
eurjchem-2225	248	2	15	15	NUM
eurjchem-2225	248	3	]	]	PUNCT
eurjchem-2225	248	4	.	.	PUNCT
eurjchem-2225	248	5	yan	yan	PROPN
eurjchem-2225	248	6	,	,	PUNCT
eurjchem-2225	248	7	s.	s.	PROPN
eurjchem-2225	248	8	;	;	PUNCT
eurjchem-2225	248	9	dong	dong	PROPN
eurjchem-2225	248	10	,	,	PUNCT
eurjchem-2225	248	11	d.	d.	PROPN
eurjchem-2225	248	12	;	;	PUNCT
eurjchem-2225	248	13	xie	xie	PROPN
eurjchem-2225	248	14	,	,	PUNCT
eurjchem-2225	248	15	c.	c.	PROPN
eurjchem-2225	248	16	;	;	PUNCT
eurjchem-2225	248	17	wang	wang	PROPN
eurjchem-2225	248	18	,	,	PUNCT
eurjchem-2225	248	19	w.	w.	PROPN
eurjchem-2225	248	20	;	;	PUNCT
eurjchem-2225	248	21	wang	wang	PROPN
eurjchem-2225	248	22	,	,	PUNCT
eurjchem-2225	248	23	z.	z.	PROPN
eurjchem-2225	248	24	synthesis	synthesis	NOUN
eurjchem-2225	248	25	of	of	ADP
eurjchem-2225	248	26	bicyclic	bicyclic	NOUN
eurjchem-2225	248	27	orthoaminocarbonitrile	orthoaminocarbonitrile	ADP
eurjchem-2225	248	28	derivatives	derivative	NOUN
eurjchem-2225	248	29	catalyzed	catalyze	VERB
eurjchem-2225	248	30	by	by	ADP
eurjchem-2225	248	31	1,4	1,4	NOUN
eurjchem-2225	248	32	-	-	ADJ
eurjchem-2225	248	33	diazabicyclo	diazabicyclo	ADJ
eurjchem-2225	248	34	[	[	X
eurjchem-2225	248	35	2.2.2]octane	2.2.2]octane	NUM
eurjchem-2225	248	36	.	.	PUNCT
eurjchem-2225	248	37	youji	youji	PROPN
eurjchem-2225	248	38	huaxue	huaxue	PROPN
eurjchem-2225	248	39	2019	2019	NUM
eurjchem-2225	248	40	,	,	PUNCT
eurjchem-2225	248	41	39	39	NUM
eurjchem-2225	248	42	,	,	PUNCT
eurjchem-2225	248	43	2560–2566	2560–2566	NUM
eurjchem-2225	248	44	.	.	PUNCT
eurjchem-2225	249	1	[	[	X
eurjchem-2225	249	2	16	16	NUM
eurjchem-2225	249	3	]	]	PUNCT
eurjchem-2225	249	4	.	.	PUNCT
eurjchem-2225	250	1	hari	hari	PROPN
eurjchem-2225	250	2	babu	babu	PROPN
eurjchem-2225	250	3	,	,	PUNCT
eurjchem-2225	250	4	t.	t.	PROPN
eurjchem-2225	250	5	;	;	PUNCT
eurjchem-2225	250	6	abragam	abragam	PROPN
eurjchem-2225	250	7	joseph	joseph	PROPN
eurjchem-2225	250	8	,	,	PUNCT
eurjchem-2225	250	9	a.	a.	PROPN
eurjchem-2225	250	10	;	;	PUNCT
eurjchem-2225	250	11	muralidharan	muralidharan	NOUN
eurjchem-2225	250	12	,	,	PUNCT
eurjchem-2225	250	13	d.	d.	PROPN
eurjchem-2225	250	14	;	;	PUNCT
eurjchem-2225	250	15	perumal	perumal	NOUN
eurjchem-2225	250	16	,	,	PUNCT
eurjchem-2225	250	17	p.	p.	NOUN
eurjchem-2225	250	18	t.	t.	NOUN
eurjchem-2225	251	1	a	a	DET
eurjchem-2225	251	2	novel	novel	ADJ
eurjchem-2225	251	3	method	method	NOUN
eurjchem-2225	251	4	for	for	ADP
eurjchem-2225	251	5	the	the	DET
eurjchem-2225	251	6	synthesis	synthesis	NOUN
eurjchem-2225	251	7	of	of	ADP
eurjchem-2225	251	8	functionalized	functionalized	ADJ
eurjchem-2225	251	9	spirocyclic	spirocyclic	NOUN
eurjchem-2225	251	10	oxindoles	oxindole	NOUN
eurjchem-2225	251	11	by	by	ADP
eurjchem-2225	251	12	one	one	NUM
eurjchem-2225	251	13	-	-	PUNCT
eurjchem-2225	251	14	pot	pot	NOUN
eurjchem-2225	251	15	tandem	tandem	NOUN
eurjchem-2225	251	16	reaction	reaction	NOUN
eurjchem-2225	251	17	of	of	ADP
eurjchem-2225	251	18	vinyl	vinyl	NOUN
eurjchem-2225	251	19	malononitriles	malononitrile	NOUN
eurjchem-2225	251	20	with	with	ADP
eurjchem-2225	251	21	isatylidene	isatylidene	ADJ
eurjchem-2225	251	22	malononitriles	malononitrile	NOUN
eurjchem-2225	251	23	.	.	PUNCT
eurjchem-2225	252	1	tetrahedron	tetrahedron	PROPN
eurjchem-2225	252	2	lett	lett	PROPN
eurjchem-2225	252	3	.	.	PUNCT
eurjchem-2225	253	1	2010	2010	NUM
eurjchem-2225	253	2	,	,	PUNCT
eurjchem-2225	253	3	51	51	NUM
eurjchem-2225	253	4	,	,	PUNCT
eurjchem-2225	253	5	994–996	994–996	NUM
eurjchem-2225	253	6	.	.	PUNCT
eurjchem-2225	254	1	[	[	X
eurjchem-2225	254	2	17	17	NUM
eurjchem-2225	254	3	]	]	PUNCT
eurjchem-2225	254	4	.	.	PUNCT
eurjchem-2225	255	1	elinson	elinson	PROPN
eurjchem-2225	255	2	,	,	PUNCT
eurjchem-2225	255	3	m.	m.	NOUN
eurjchem-2225	255	4	n.	n.	PROPN
eurjchem-2225	255	5	;	;	PUNCT
eurjchem-2225	255	6	vereshchagin	vereshchagin	NOUN
eurjchem-2225	255	7	,	,	PUNCT
eurjchem-2225	255	8	a.	a.	NOUN
eurjchem-2225	255	9	n.	n.	PROPN
eurjchem-2225	255	10	;	;	PUNCT
eurjchem-2225	255	11	nasybullin	nasybullin	PROPN
eurjchem-2225	255	12	,	,	PUNCT
eurjchem-2225	255	13	r.	r.	PROPN
eurjchem-2225	255	14	f.	f.	PROPN
eurjchem-2225	255	15	;	;	PUNCT
eurjchem-2225	255	16	bobrovsky	bobrovsky	PROPN
eurjchem-2225	255	17	,	,	PUNCT
eurjchem-2225	255	18	s.	s.	PROPN
eurjchem-2225	255	19	i.	i.	PROPN
eurjchem-2225	255	20	;	;	PUNCT
eurjchem-2225	255	21	ilovaisky	ilovaisky	ADJ
eurjchem-2225	255	22	,	,	PUNCT
eurjchem-2225	255	23	a.	a.	NOUN
eurjchem-2225	255	24	i.	i.	PROPN
eurjchem-2225	255	25	;	;	PUNCT
eurjchem-2225	255	26	merkulova	merkulova	PROPN
eurjchem-2225	255	27	,	,	PUNCT
eurjchem-2225	255	28	v.	v.	ADP
eurjchem-2225	255	29	m.	m.	NOUN
eurjchem-2225	255	30	;	;	PUNCT
eurjchem-2225	255	31	bushmarinov	bushmarinov	PROPN
eurjchem-2225	255	32	,	,	PUNCT
eurjchem-2225	255	33	i.	i.	PROPN
eurjchem-2225	255	34	s.	s.	PROPN
eurjchem-2225	255	35	;	;	PUNCT
eurjchem-2225	255	36	egorov	egorov	PROPN
eurjchem-2225	255	37	,	,	PUNCT
eurjchem-2225	255	38	m.	m.	NOUN
eurjchem-2225	255	39	p.	p.	PROPN
eurjchem-2225	255	40	general	general	ADJ
eurjchem-2225	255	41	approach	approach	NOUN
eurjchem-2225	255	42	to	to	ADP
eurjchem-2225	255	43	a	a	DET
eurjchem-2225	255	44	spiro	spiro	NOUN
eurjchem-2225	255	45	indole-3,1′-naphthalene	indole-3,1′-naphthalene	ADJ
eurjchem-2225	255	46	tetracyclic	tetracyclic	NOUN
eurjchem-2225	255	47	system	system	NOUN
eurjchem-2225	255	48	:	:	PUNCT
eurjchem-2225	255	49	stereoselective	stereoselective	ADJ
eurjchem-2225	255	50	pseudo	pseudo	NOUN
eurjchem-2225	255	51	four	four	NUM
eurjchem-2225	255	52	-	-	PUNCT
eurjchem-2225	255	53	component	component	NOUN
eurjchem-2225	255	54	reaction	reaction	NOUN
eurjchem-2225	255	55	of	of	ADP
eurjchem-2225	255	56	isatins	isatin	NOUN
eurjchem-2225	255	57	and	and	CCONJ
eurjchem-2225	255	58	cyclic	cyclic	ADJ
eurjchem-2225	255	59	ketones	ketone	NOUN
eurjchem-2225	255	60	with	with	ADP
eurjchem-2225	255	61	two	two	NUM
eurjchem-2225	255	62	molecules	molecule	NOUN
eurjchem-2225	255	63	of	of	ADP
eurjchem-2225	255	64	malononitrile	malononitrile	NOUN
eurjchem-2225	255	65	.	.	PUNCT
eurjchem-2225	256	1	rsc	rsc	PROPN
eurjchem-2225	256	2	adv	adv	PROPN
eurjchem-2225	256	3	.	.	PROPN
eurjchem-2225	256	4	2015	2015	NUM
eurjchem-2225	256	5	,	,	PUNCT
eurjchem-2225	256	6	5	5	NUM
eurjchem-2225	256	7	,	,	PUNCT
eurjchem-2225	256	8	50421–50424	50421–50424	NUM
eurjchem-2225	256	9	.	.	PUNCT
eurjchem-2225	257	1	[	[	X
eurjchem-2225	257	2	18	18	NUM
eurjchem-2225	257	3	]	]	PUNCT
eurjchem-2225	257	4	.	.	PUNCT
eurjchem-2225	258	1	wang	wang	PROPN
eurjchem-2225	258	2	,	,	PUNCT
eurjchem-2225	258	3	j.	j.	PROPN
eurjchem-2225	258	4	;	;	PUNCT
eurjchem-2225	258	5	li	li	PROPN
eurjchem-2225	258	6	,	,	PUNCT
eurjchem-2225	258	7	q.	q.	PROPN
eurjchem-2225	258	8	;	;	PUNCT
eurjchem-2225	258	9	qi	qi	PROPN
eurjchem-2225	258	10	,	,	PUNCT
eurjchem-2225	258	11	c.	c.	PROPN
eurjchem-2225	258	12	;	;	PUNCT
eurjchem-2225	258	13	liu	liu	PROPN
eurjchem-2225	258	14	,	,	PUNCT
eurjchem-2225	258	15	y.	y.	PROPN
eurjchem-2225	258	16	;	;	PUNCT
eurjchem-2225	258	17	ge	ge	PROPN
eurjchem-2225	258	18	,	,	PUNCT
eurjchem-2225	258	19	z.	z.	PROPN
eurjchem-2225	258	20	;	;	PUNCT
eurjchem-2225	258	21	li	li	PROPN
eurjchem-2225	258	22	,	,	PUNCT
eurjchem-2225	258	23	r.	r.	PROPN
eurjchem-2225	258	24	primary	primary	ADJ
eurjchem-2225	258	25	1,2	1,2	NUM
eurjchem-2225	258	26	-	-	ADJ
eurjchem-2225	258	27	diamine	diamine	ADJ
eurjchem-2225	258	28	catalysis	catalysis	NOUN
eurjchem-2225	258	29	iii	iii	NOUN
eurjchem-2225	258	30	:	:	PUNCT
eurjchem-2225	258	31	an	an	DET
eurjchem-2225	258	32	unexpected	unexpected	ADJ
eurjchem-2225	258	33	domino	domino	NOUN
eurjchem-2225	258	34	reaction	reaction	NOUN
eurjchem-2225	258	35	for	for	ADP
eurjchem-2225	258	36	the	the	DET
eurjchem-2225	258	37	synthesis	synthesis	NOUN
eurjchem-2225	258	38	of	of	ADP
eurjchem-2225	258	39	multi	multi	ADJ
eurjchem-2225	258	40	substituted	substitute	VERB
eurjchem-2225	258	41	cyclohexa-1,3	cyclohexa-1,3	NOUN
eurjchem-2225	258	42	-	-	PUNCT
eurjchem-2225	258	43	dienamines	dienamine	NOUN
eurjchem-2225	258	44	.	.	PUNCT
eurjchem-2225	259	1	org	org	PROPN
eurjchem-2225	259	2	.	.	PUNCT
eurjchem-2225	259	3	biomol	biomol	PROPN
eurjchem-2225	259	4	.	.	PUNCT
eurjchem-2225	260	1	chem	chem	PROPN
eurjchem-2225	260	2	.	.	PUNCT
eurjchem-2225	261	1	2010	2010	NUM
eurjchem-2225	261	2	,	,	PUNCT
eurjchem-2225	261	3	8	8	NUM
eurjchem-2225	261	4	,	,	PUNCT
eurjchem-2225	261	5	4240–4242	4240–4242	NUM
eurjchem-2225	261	6	.	.	PUNCT
eurjchem-2225	262	1	[	[	X
eurjchem-2225	262	2	19	19	NUM
eurjchem-2225	262	3	]	]	PUNCT
eurjchem-2225	262	4	.	.	PUNCT
eurjchem-2225	262	5	gaikwad	gaikwad	PROPN
eurjchem-2225	262	6	,	,	PUNCT
eurjchem-2225	262	7	d.	d.	PROPN
eurjchem-2225	262	8	s.	s.	PROPN
eurjchem-2225	262	9	;	;	PUNCT
eurjchem-2225	262	10	undale	undale	PROPN
eurjchem-2225	262	11	,	,	PUNCT
eurjchem-2225	262	12	k.	k.	PROPN
eurjchem-2225	262	13	a.	a.	PROPN
eurjchem-2225	262	14	;	;	PUNCT
eurjchem-2225	262	15	patil	patil	PROPN
eurjchem-2225	262	16	,	,	PUNCT
eurjchem-2225	262	17	d.	d.	PROPN
eurjchem-2225	262	18	b.	b.	PROPN
eurjchem-2225	262	19	;	;	PUNCT
eurjchem-2225	262	20	patravale	patravale	PROPN
eurjchem-2225	262	21	,	,	PUNCT
eurjchem-2225	262	22	a.	a.	NOUN
eurjchem-2225	262	23	a.	a.	PROPN
eurjchem-2225	262	24	;	;	PUNCT
eurjchem-2225	262	25	kamble	kamble	ADJ
eurjchem-2225	262	26	,	,	PUNCT
eurjchem-2225	262	27	a.	a.	NOUN
eurjchem-2225	262	28	a.	a.	NOUN
eurjchem-2225	262	29	a	a	DET
eurjchem-2225	262	30	task	task	NOUN
eurjchem-2225	262	31	-	-	PUNCT
eurjchem-2225	262	32	specific	specific	ADJ
eurjchem-2225	262	33	biodegradable	biodegradable	ADJ
eurjchem-2225	262	34	ionic	ionic	ADJ
eurjchem-2225	262	35	liquid	liquid	NOUN
eurjchem-2225	262	36	:	:	PUNCT
eurjchem-2225	262	37	a	a	DET
eurjchem-2225	262	38	novel	novel	ADJ
eurjchem-2225	262	39	catalyst	catalyst	NOUN
eurjchem-2225	262	40	for	for	ADP
eurjchem-2225	262	41	synthesis	synthesis	NOUN
eurjchem-2225	262	42	of	of	ADP
eurjchem-2225	262	43	bicyclic	bicyclic	ADJ
eurjchem-2225	262	44	ortho	ortho	NOUN
eurjchem-2225	262	45	-	-	PUNCT
eurjchem-2225	262	46	aminocarbonitriles	aminocarbonitrile	NOUN
eurjchem-2225	262	47	.	.	PUNCT
eurjchem-2225	263	1	j.	j.	PROPN
eurjchem-2225	263	2	iran	iran	PROPN
eurjchem-2225	263	3	.	.	PUNCT
eurjchem-2225	264	1	chem	chem	PROPN
eurjchem-2225	264	2	.	.	PUNCT
eurjchem-2225	265	1	soc	soc	PROPN
eurjchem-2225	265	2	.	.	PUNCT
eurjchem-2225	266	1	2018	2018	NUM
eurjchem-2225	266	2	,	,	PUNCT
eurjchem-2225	266	3	15	15	NUM
eurjchem-2225	266	4	,	,	PUNCT
eurjchem-2225	266	5	1175–1180	1175–1180	NUM
eurjchem-2225	266	6	.	.	PUNCT
eurjchem-2225	267	1	[	[	X
eurjchem-2225	267	2	20	20	NUM
eurjchem-2225	267	3	]	]	PUNCT
eurjchem-2225	267	4	.	.	PUNCT
eurjchem-2225	268	1	lohar	lohar	PROPN
eurjchem-2225	268	2	,	,	PUNCT
eurjchem-2225	268	3	t.	t.	PROPN
eurjchem-2225	268	4	;	;	PUNCT
eurjchem-2225	268	5	kumbhar	kumbhar	PROPN
eurjchem-2225	268	6	,	,	PUNCT
eurjchem-2225	268	7	a.	a.	NOUN
eurjchem-2225	268	8	;	;	PUNCT
eurjchem-2225	268	9	barge	barge	NOUN
eurjchem-2225	268	10	,	,	PUNCT
eurjchem-2225	268	11	m.	m.	NOUN
eurjchem-2225	268	12	;	;	PUNCT
eurjchem-2225	268	13	salunkhe	salunkhe	PROPN
eurjchem-2225	268	14	,	,	PUNCT
eurjchem-2225	268	15	r.	r.	PROPN
eurjchem-2225	268	16	dabco	dabco	PROPN
eurjchem-2225	268	17	functionalized	functionalize	VERB
eurjchem-2225	268	18	dicationic	dicationic	ADJ
eurjchem-2225	268	19	ionic	ionic	ADJ
eurjchem-2225	268	20	liquid	liquid	NOUN
eurjchem-2225	268	21	(	(	PUNCT
eurjchem-2225	268	22	ddil	ddil	NOUN
eurjchem-2225	268	23	):	):	PUNCT
eurjchem-2225	268	24	a	a	DET
eurjchem-2225	268	25	novel	novel	ADJ
eurjchem-2225	268	26	green	green	ADJ
eurjchem-2225	268	27	benchmark	benchmark	NOUN
eurjchem-2225	268	28	in	in	ADP
eurjchem-2225	268	29	multicomponent	multicomponent	NOUN
eurjchem-2225	268	30	synthesis	synthesis	NOUN
eurjchem-2225	268	31	of	of	ADP
eurjchem-2225	268	32	heterocyclic	heterocyclic	ADJ
eurjchem-2225	268	33	scaffolds	scaffold	NOUN
eurjchem-2225	268	34	under	under	ADP
eurjchem-2225	268	35	sustainable	sustainable	ADJ
eurjchem-2225	268	36	reaction	reaction	NOUN
eurjchem-2225	268	37	conditions	condition	NOUN
eurjchem-2225	268	38	.	.	PUNCT
eurjchem-2225	269	1	j.	j.	PROPN
eurjchem-2225	269	2	mol	mol	PROPN
eurjchem-2225	269	3	.	.	PROPN
eurjchem-2225	269	4	liq	liq	PROPN
eurjchem-2225	269	5	.	.	PUNCT
eurjchem-2225	270	1	2016	2016	NUM
eurjchem-2225	270	2	,	,	PUNCT
eurjchem-2225	270	3	224	224	NUM
eurjchem-2225	270	4	,	,	PUNCT
eurjchem-2225	270	5	1102–1108	1102–1108	NUM
eurjchem-2225	270	6	.	.	PUNCT
eurjchem-2225	271	1	[	[	X
eurjchem-2225	271	2	21	21	NUM
eurjchem-2225	271	3	]	]	PUNCT
eurjchem-2225	271	4	.	.	PUNCT
eurjchem-2225	272	1	wan	wan	PROPN
eurjchem-2225	272	2	,	,	PUNCT
eurjchem-2225	272	3	y.	y.	PROPN
eurjchem-2225	272	4	;	;	PUNCT
eurjchem-2225	272	5	zhang	zhang	PROPN
eurjchem-2225	272	6	,	,	PUNCT
eurjchem-2225	272	7	x.-x	x.-x	PROPN
eurjchem-2225	272	8	.	.	PUNCT
eurjchem-2225	272	9	;	;	PUNCT
eurjchem-2225	272	10	zhao	zhao	X
eurjchem-2225	272	11	,	,	PUNCT
eurjchem-2225	272	12	l.-l	l.-l	PROPN
eurjchem-2225	272	13	.	.	PUNCT
eurjchem-2225	272	14	;	;	PUNCT
eurjchem-2225	272	15	wang	wang	PROPN
eurjchem-2225	272	16	,	,	PUNCT
eurjchem-2225	272	17	c.	c.	PROPN
eurjchem-2225	272	18	;	;	PUNCT
eurjchem-2225	272	19	chen	chen	PROPN
eurjchem-2225	272	20	,	,	PUNCT
eurjchem-2225	272	21	l.-f	l.-f	NOUN
eurjchem-2225	272	22	.	.	PUNCT
eurjchem-2225	272	23	;	;	PUNCT
eurjchem-2225	272	24	liu	liu	PROPN
eurjchem-2225	272	25	,	,	PUNCT
eurjchem-2225	272	26	g.-x	g.-x	NOUN
eurjchem-2225	272	27	.	.	PUNCT
eurjchem-2225	272	28	;	;	PUNCT
eurjchem-2225	272	29	huang	huang	PROPN
eurjchem-2225	272	30	,	,	PUNCT
eurjchem-2225	272	31	s.-y	s.-y	NOUN
eurjchem-2225	272	32	.	.	PUNCT
eurjchem-2225	272	33	;	;	PUNCT
eurjchem-2225	272	34	yue	yue	PROPN
eurjchem-2225	272	35	,	,	PUNCT
eurjchem-2225	272	36	s.-n	s.-n	PROPN
eurjchem-2225	272	37	.	.	PUNCT
eurjchem-2225	272	38	;	;	PUNCT
eurjchem-2225	272	39	zhang	zhang	PROPN
eurjchem-2225	272	40	,	,	PUNCT
eurjchem-2225	272	41	w.-l	w.-l	PROPN
eurjchem-2225	272	42	.	.	PUNCT
eurjchem-2225	272	43	;	;	PUNCT
eurjchem-2225	272	44	wu	wu	PROPN
eurjchem-2225	272	45	,	,	PUNCT
eurjchem-2225	272	46	h.	h.	PROPN
eurjchem-2225	272	47	tandem	tandem	PROPN
eurjchem-2225	272	48	synthesis	synthesis	NOUN
eurjchem-2225	272	49	of	of	ADP
eurjchem-2225	272	50	bicyclicortho	bicyclicortho	NOUN
eurjchem-2225	272	51	-	-	PUNCT
eurjchem-2225	272	52	aminocarbonitrile	aminocarbonitrile	NOUN
eurjchem-2225	272	53	derivatives	derivative	NOUN
eurjchem-2225	272	54	in	in	ADP
eurjchem-2225	272	55	ionic	ionic	ADJ
eurjchem-2225	272	56	liquids	liquid	NOUN
eurjchem-2225	272	57	:	:	PUNCT
eurjchem-2225	272	58	tandem	tandem	NOUN
eurjchem-2225	272	59	synthesis	synthesis	NOUN
eurjchem-2225	272	60	of	of	ADP
eurjchem-2225	272	61	bicyclicortho	bicyclicortho	NOUN
eurjchem-2225	272	62	-	-	PUNCT
eurjchem-2225	272	63	aminocarbonitrile	aminocarbonitrile	NOUN
eurjchem-2225	272	64	derivatives	derivative	NOUN
eurjchem-2225	272	65	in	in	ADP
eurjchem-2225	272	66	ionic	ionic	ADJ
eurjchem-2225	272	67	liquids	liquid	NOUN
eurjchem-2225	272	68	.	.	PUNCT
eurjchem-2225	273	1	j.	j.	PROPN
eurjchem-2225	273	2	heterocycl	heterocycl	PROPN
eurjchem-2225	273	3	.	.	PUNCT
eurjchem-2225	273	4	chem	chem	PROPN
eurjchem-2225	273	5	.	.	PUNCT
eurjchem-2225	274	1	2015	2015	NUM
eurjchem-2225	274	2	,	,	PUNCT
eurjchem-2225	274	3	52	52	NUM
eurjchem-2225	274	4	,	,	PUNCT
eurjchem-2225	274	5	623–627	623–627	NUM
eurjchem-2225	274	6	.	.	PUNCT
eurjchem-2225	275	1	[	[	X
eurjchem-2225	275	2	22	22	NUM
eurjchem-2225	275	3	]	]	PUNCT
eurjchem-2225	275	4	.	.	PUNCT
eurjchem-2225	276	1	wang	wang	PROPN
eurjchem-2225	276	2	,	,	PUNCT
eurjchem-2225	276	3	x.-s	x.-s	PROPN
eurjchem-2225	276	4	.	.	PUNCT
eurjchem-2225	276	5	;	;	PUNCT
eurjchem-2225	276	6	wu	wu	PROPN
eurjchem-2225	276	7	,	,	PUNCT
eurjchem-2225	276	8	j.-r	j.-r	PROPN
eurjchem-2225	276	9	.	.	PUNCT
eurjchem-2225	276	10	;	;	PUNCT
eurjchem-2225	276	11	zhou	zhou	PROPN
eurjchem-2225	276	12	,	,	PUNCT
eurjchem-2225	276	13	j.	j.	PROPN
eurjchem-2225	276	14	;	;	PUNCT
eurjchem-2225	276	15	zhang	zhang	PROPN
eurjchem-2225	276	16	,	,	PUNCT
eurjchem-2225	276	17	m.-m	m.-m	PROPN
eurjchem-2225	276	18	.	.	PUNCT
eurjchem-2225	277	1	a	a	DET
eurjchem-2225	277	2	green	green	ADJ
eurjchem-2225	277	3	method	method	NOUN
eurjchem-2225	277	4	for	for	ADP
eurjchem-2225	277	5	the	the	DET
eurjchem-2225	277	6	synthesis	synthesis	NOUN
eurjchem-2225	277	7	of	of	ADP
eurjchem-2225	277	8	thiochromene	thiochromene	NOUN
eurjchem-2225	277	9	derivatives	derivative	NOUN
eurjchem-2225	277	10	in	in	ADP
eurjchem-2225	277	11	ionic	ionic	ADJ
eurjchem-2225	277	12	liquids	liquid	NOUN
eurjchem-2225	277	13	.	.	PUNCT
eurjchem-2225	278	1	j.	j.	PROPN
eurjchem-2225	278	2	heterocycl	heterocycl	PROPN
eurjchem-2225	278	3	.	.	PUNCT
eurjchem-2225	278	4	chem	chem	PROPN
eurjchem-2225	278	5	.	.	PUNCT
eurjchem-2225	279	1	2011	2011	NUM
eurjchem-2225	279	2	,	,	PUNCT
eurjchem-2225	279	3	48	48	NUM
eurjchem-2225	279	4	,	,	PUNCT
eurjchem-2225	279	5	1056–1060	1056–1060	NUM
eurjchem-2225	279	6	.	.	PUNCT
eurjchem-2225	280	1	[	[	X
eurjchem-2225	280	2	23	23	NUM
eurjchem-2225	280	3	]	]	PUNCT
eurjchem-2225	280	4	.	.	PUNCT
eurjchem-2225	281	1	zhang	zhang	PROPN
eurjchem-2225	281	2	,	,	PUNCT
eurjchem-2225	281	3	m.-m	m.-m	PROPN
eurjchem-2225	281	4	.	.	PUNCT
eurjchem-2225	281	5	;	;	PUNCT
eurjchem-2225	281	6	wu	wu	PROPN
eurjchem-2225	281	7	,	,	PUNCT
eurjchem-2225	281	8	j.-r	j.-r	PROPN
eurjchem-2225	281	9	.	.	PUNCT
eurjchem-2225	281	10	;	;	PUNCT
eurjchem-2225	281	11	zhou	zhou	PROPN
eurjchem-2225	281	12	,	,	PUNCT
eurjchem-2225	281	13	j.	j.	PROPN
eurjchem-2225	281	14	;	;	PUNCT
eurjchem-2225	281	15	wang	wang	PROPN
eurjchem-2225	281	16	,	,	PUNCT
eurjchem-2225	281	17	x.-s	x.-s	PROPN
eurjchem-2225	281	18	.	.	PUNCT
eurjchem-2225	282	1	green	green	ADJ
eurjchem-2225	282	2	method	method	NOUN
eurjchem-2225	282	3	for	for	ADP
eurjchem-2225	282	4	the	the	DET
eurjchem-2225	282	5	synthesis	synthesis	NOUN
eurjchem-2225	282	6	of	of	ADP
eurjchem-2225	282	7	polysubstituted	polysubstitute	VERB
eurjchem-2225	282	8	chromene	chromene	NOUN
eurjchem-2225	282	9	derivatives	derivative	NOUN
eurjchem-2225	282	10	in	in	ADP
eurjchem-2225	282	11	ionic	ionic	ADJ
eurjchem-2225	282	12	liquids	liquid	NOUN
eurjchem-2225	282	13	.	.	PUNCT
eurjchem-2225	283	1	synth	synth	NOUN
eurjchem-2225	283	2	.	.	PUNCT
eurjchem-2225	284	1	commun	commun	PROPN
eurjchem-2225	284	2	.	.	PUNCT
eurjchem-2225	285	1	2012	2012	NUM
eurjchem-2225	285	2	,	,	PUNCT
eurjchem-2225	285	3	42	42	NUM
eurjchem-2225	285	4	,	,	PUNCT
eurjchem-2225	285	5	599–607	599–607	NUM
eurjchem-2225	285	6	.	.	PUNCT
eurjchem-2225	286	1	[	[	X
eurjchem-2225	286	2	24	24	NUM
eurjchem-2225	286	3	]	]	PUNCT
eurjchem-2225	286	4	.	.	PUNCT
eurjchem-2225	286	5	wehenkel	wehenkel	PROPN
eurjchem-2225	286	6	,	,	PUNCT
eurjchem-2225	286	7	a.	a.	NOUN
eurjchem-2225	286	8	;	;	PUNCT
eurjchem-2225	286	9	fernandez	fernandez	PROPN
eurjchem-2225	286	10	,	,	PUNCT
eurjchem-2225	286	11	p.	p.	NOUN
eurjchem-2225	286	12	;	;	PUNCT
eurjchem-2225	286	13	bellinzoni	bellinzoni	NOUN
eurjchem-2225	286	14	,	,	PUNCT
eurjchem-2225	286	15	m.	m.	NOUN
eurjchem-2225	286	16	;	;	PUNCT
eurjchem-2225	286	17	catherinot	catherinot	NOUN
eurjchem-2225	286	18	,	,	PUNCT
eurjchem-2225	286	19	v.	v.	ADV
eurjchem-2225	286	20	;	;	PUNCT
eurjchem-2225	286	21	barilone	barilone	NOUN
eurjchem-2225	286	22	,	,	PUNCT
eurjchem-2225	286	23	n.	n.	NOUN
eurjchem-2225	286	24	;	;	PUNCT
eurjchem-2225	286	25	labesse	labesse	PROPN
eurjchem-2225	286	26	,	,	PUNCT
eurjchem-2225	286	27	g.	g.	PROPN
eurjchem-2225	286	28	;	;	PUNCT
eurjchem-2225	286	29	jackson	jackson	PROPN
eurjchem-2225	286	30	,	,	PUNCT
eurjchem-2225	286	31	m.	m.	NOUN
eurjchem-2225	286	32	;	;	PUNCT
eurjchem-2225	286	33	alzari	alzari	PROPN
eurjchem-2225	286	34	,	,	PUNCT
eurjchem-2225	286	35	p.	p.	PROPN
eurjchem-2225	286	36	m.	m.	NOUN
eurjchem-2225	286	37	the	the	DET
eurjchem-2225	286	38	structure	structure	NOUN
eurjchem-2225	286	39	of	of	ADP
eurjchem-2225	286	40	pknb	pknb	NOUN
eurjchem-2225	286	41	in	in	ADP
eurjchem-2225	286	42	complex	complex	NOUN
eurjchem-2225	286	43	with	with	ADP
eurjchem-2225	286	44	mitoxantrone	mitoxantrone	NOUN
eurjchem-2225	286	45	,	,	PUNCT
eurjchem-2225	286	46	an	an	DET
eurjchem-2225	286	47	atp	atp	NOUN
eurjchem-2225	286	48	-	-	PUNCT
eurjchem-2225	286	49	competitive	competitive	ADJ
eurjchem-2225	286	50	inhibitor	inhibitor	NOUN
eurjchem-2225	286	51	,	,	PUNCT
eurjchem-2225	286	52	suggests	suggest	VERB
eurjchem-2225	286	53	a	a	DET
eurjchem-2225	286	54	mode	mode	NOUN
eurjchem-2225	286	55	of	of	ADP
eurjchem-2225	286	56	protein	protein	NOUN
eurjchem-2225	286	57	kinase	kinase	PROPN
eurjchem-2225	286	58	regulation	regulation	NOUN
eurjchem-2225	286	59	in	in	ADP
eurjchem-2225	286	60	mycobacteria	mycobacteria	NOUN
eurjchem-2225	286	61	.	.	PUNCT
eurjchem-2225	287	1	febs	febs	PROPN
eurjchem-2225	287	2	lett	lett	PROPN
eurjchem-2225	287	3	.	.	PUNCT
eurjchem-2225	288	1	2006	2006	NUM
eurjchem-2225	288	2	,	,	PUNCT
eurjchem-2225	288	3	580	580	NUM
eurjchem-2225	288	4	,	,	PUNCT
eurjchem-2225	288	5	3018–3022	3018–3022	NUM
eurjchem-2225	288	6	.	.	PUNCT
eurjchem-2225	289	1	[	[	X
eurjchem-2225	289	2	25	25	NUM
eurjchem-2225	289	3	]	]	PUNCT
eurjchem-2225	289	4	.	.	PUNCT
eurjchem-2225	289	5	chtita	chtita	PROPN
eurjchem-2225	289	6	,	,	PUNCT
eurjchem-2225	289	7	s.	s.	PROPN
eurjchem-2225	289	8	;	;	PUNCT
eurjchem-2225	289	9	aoumeur	aoumeur	PROPN
eurjchem-2225	289	10	,	,	PUNCT
eurjchem-2225	289	11	n.	n.	NOUN
eurjchem-2225	289	12	;	;	PUNCT
eurjchem-2225	289	13	belaidi	belaidi	PROPN
eurjchem-2225	289	14	,	,	PUNCT
eurjchem-2225	289	15	s.	s.	PROPN
eurjchem-2225	289	16	;	;	PUNCT
eurjchem-2225	289	17	tchouar	tchouar	NOUN
eurjchem-2225	289	18	,	,	PUNCT
eurjchem-2225	289	19	n.	n.	NOUN
eurjchem-2225	289	20	;	;	PUNCT
eurjchem-2225	289	21	ouassaf	ouassaf	PROPN
eurjchem-2225	289	22	,	,	PUNCT
eurjchem-2225	289	23	m.	m.	NOUN
eurjchem-2225	289	24	;	;	PUNCT
eurjchem-2225	289	25	lanez	lanez	PROPN
eurjchem-2225	289	26	,	,	PUNCT
eurjchem-2225	289	27	t.	t.	NOUN
eurjchem-2225	289	28	molecular	molecular	ADJ
eurjchem-2225	289	29	docking	docking	NOUN
eurjchem-2225	289	30	studies	study	NOUN
eurjchem-2225	289	31	for	for	ADP
eurjchem-2225	289	32	the	the	DET
eurjchem-2225	289	33	identifications	identification	NOUN
eurjchem-2225	289	34	of	of	ADP
eurjchem-2225	289	35	novel	novel	ADJ
eurjchem-2225	289	36	antimicrobial	antimicrobial	ADJ
eurjchem-2225	289	37	compounds	compound	NOUN
eurjchem-2225	289	38	targeting	target	VERB
eurjchem-2225	289	39	of	of	ADP
eurjchem-2225	289	40	staphylococcus	staphylococcus	NOUN
eurjchem-2225	289	41	aureus	aureus	NOUN
eurjchem-2225	289	42	.	.	PUNCT
eurjchem-2225	290	1	moroccan	moroccan	PROPN
eurjchem-2225	290	2	j.	j.	PROPN
eurjchem-2225	290	3	chem	chem	PROPN
eurjchem-2225	290	4	.	.	PUNCT
eurjchem-2225	291	1	2021	2021	NUM
eurjchem-2225	291	2	,	,	PUNCT
eurjchem-2225	291	3	9	9	NUM
eurjchem-2225	291	4	(	(	PUNCT
eurjchem-2225	291	5	2	2	NUM
eurjchem-2225	291	6	)	)	PUNCT
eurjchem-2225	291	7	,	,	PUNCT
eurjchem-2225	291	8	274–289	274–289	NUM
eurjchem-2225	291	9	.	.	PUNCT
eurjchem-2225	292	1	[	[	X
eurjchem-2225	292	2	26	26	NUM
eurjchem-2225	292	3	]	]	PUNCT
eurjchem-2225	292	4	.	.	PUNCT
eurjchem-2225	293	1	el	el	PROPN
eurjchem-2225	293	2	-	-	PUNCT
eurjchem-2225	293	3	feky	feky	PROPN
eurjchem-2225	293	4	,	,	PUNCT
eurjchem-2225	293	5	s.	s.	PROPN
eurjchem-2225	293	6	m.	m.	PROPN
eurjchem-2225	293	7	;	;	PUNCT
eurjchem-2225	293	8	abou	abou	PROPN
eurjchem-2225	293	9	-	-	PUNCT
eurjchem-2225	293	10	zeid	zeid	PROPN
eurjchem-2225	293	11	,	,	PUNCT
eurjchem-2225	293	12	l.	l.	PROPN
eurjchem-2225	293	13	a.	a.	PROPN
eurjchem-2225	293	14	;	;	PUNCT
eurjchem-2225	293	15	massoud	massoud	PROPN
eurjchem-2225	293	16	,	,	PUNCT
eurjchem-2225	293	17	m.	m.	NOUN
eurjchem-2225	293	18	a.	a.	NOUN
eurjchem-2225	293	19	;	;	PUNCT
eurjchem-2225	293	20	shokralla	shokralla	NOUN
eurjchem-2225	293	21	,	,	PUNCT
eurjchem-2225	293	22	s.	s.	PROPN
eurjchem-2225	293	23	g.	g.	PROPN
eurjchem-2225	293	24	;	;	PUNCT
eurjchem-2225	293	25	eisa	eisa	NOUN
eurjchem-2225	293	26	,	,	PUNCT
eurjchem-2225	293	27	h.	h.	PROPN
eurjchem-2225	293	28	m.	m.	NOUN
eurjchem-2225	293	29	computational	computational	ADJ
eurjchem-2225	293	30	design	design	NOUN
eurjchem-2225	293	31	,	,	PUNCT
eurjchem-2225	293	32	molecular	molecular	ADJ
eurjchem-2225	293	33	modeling	modeling	NOUN
eurjchem-2225	293	34	and	and	CCONJ
eurjchem-2225	293	35	synthesis	synthesis	NOUN
eurjchem-2225	293	36	of	of	ADP
eurjchem-2225	293	37	new	new	ADJ
eurjchem-2225	293	38	1,2,4	1,2,4	NUM
eurjchem-2225	293	39	-triazole	-triazole	PROPN
eurjchem-2225	293	40	analogs	analog	NOUN
eurjchem-2225	293	41	with	with	ADP
eurjchem-2225	293	42	potential	potential	ADJ
eurjchem-2225	293	43	antifungal	antifungal	ADJ
eurjchem-2225	293	44	activities	activity	NOUN
eurjchem-2225	293	45	.	.	PUNCT
eurjchem-2225	294	1	smu	smu	PROPN
eurjchem-2225	294	2	med	med	PROPN
eurjchem-2225	294	3	.	.	PUNCT
eurjchem-2225	295	1	j.	j.	PROPN
eurjchem-2225	295	2	2014	2014	NUM
eurjchem-2225	295	3	,	,	PUNCT
eurjchem-2225	295	4	1	1	NUM
eurjchem-2225	295	5	(	(	PUNCT
eurjchem-2225	295	6	2	2	NUM
eurjchem-2225	295	7	)	)	PUNCT
eurjchem-2225	295	8	,	,	PUNCT
eurjchem-2225	295	9	224	224	NUM
eurjchem-2225	295	10	-	-	SYM
eurjchem-2225	295	11	242	242	NUM
eurjchem-2225	295	12	.	.	PUNCT
eurjchem-2225	296	1	[	[	X
eurjchem-2225	296	2	27	27	NUM
eurjchem-2225	296	3	]	]	PUNCT
eurjchem-2225	296	4	.	.	PUNCT
eurjchem-2225	297	1	jordá	jordá	PROPN
eurjchem-2225	297	2	,	,	PUNCT
eurjchem-2225	297	3	t.	t.	PROPN
eurjchem-2225	297	4	;	;	PUNCT
eurjchem-2225	297	5	puig	puig	PROPN
eurjchem-2225	297	6	,	,	PUNCT
eurjchem-2225	297	7	s.	s.	PROPN
eurjchem-2225	297	8	regulation	regulation	PROPN
eurjchem-2225	297	9	of	of	ADP
eurjchem-2225	297	10	ergosterol	ergosterol	NOUN
eurjchem-2225	297	11	biosynthesis	biosynthesis	NOUN
eurjchem-2225	297	12	in	in	ADP
eurjchem-2225	297	13	saccharomyces	saccharomyce	NOUN
eurjchem-2225	297	14	cerevisiae	cerevisiae	NOUN
eurjchem-2225	297	15	.	.	PUNCT
eurjchem-2225	298	1	genes	gene	NOUN
eurjchem-2225	298	2	(	(	PUNCT
eurjchem-2225	298	3	basel	basel	PROPN
eurjchem-2225	298	4	)	)	PUNCT
eurjchem-2225	298	5	2020	2020	NUM
eurjchem-2225	298	6	,	,	PUNCT
eurjchem-2225	298	7	11	11	NUM
eurjchem-2225	298	8	,	,	PUNCT
eurjchem-2225	298	9	795–795	795–795	NUM
eurjchem-2225	298	10	.	.	PUNCT
eurjchem-2225	299	1	[	[	X
eurjchem-2225	299	2	28	28	NUM
eurjchem-2225	299	3	]	]	PUNCT
eurjchem-2225	299	4	.	.	PUNCT
eurjchem-2225	300	1	azizi	azizi	PROPN
eurjchem-2225	300	2	,	,	PUNCT
eurjchem-2225	300	3	n.	n.	NOUN
eurjchem-2225	300	4	;	;	PUNCT
eurjchem-2225	300	5	ahooie	ahooie	NOUN
eurjchem-2225	300	6	,	,	PUNCT
eurjchem-2225	300	7	t.	t.	PROPN
eurjchem-2225	300	8	s.	s.	PROPN
eurjchem-2225	300	9	;	;	PUNCT
eurjchem-2225	300	10	hashemi	hashemi	PROPN
eurjchem-2225	300	11	,	,	PUNCT
eurjchem-2225	300	12	m.	m.	NOUN
eurjchem-2225	300	13	m.	m.	PROPN
eurjchem-2225	300	14	multicomponent	multicomponent	PROPN
eurjchem-2225	300	15	domino	domino	NOUN
eurjchem-2225	300	16	reactions	reaction	NOUN
eurjchem-2225	300	17	in	in	ADP
eurjchem-2225	300	18	deep	deep	ADJ
eurjchem-2225	300	19	eutectic	eutectic	ADJ
eurjchem-2225	300	20	solvent	solvent	NOUN
eurjchem-2225	300	21	:	:	PUNCT
eurjchem-2225	300	22	an	an	DET
eurjchem-2225	300	23	efficient	efficient	ADJ
eurjchem-2225	300	24	strategy	strategy	NOUN
eurjchem-2225	300	25	to	to	PART
eurjchem-2225	300	26	synthesize	synthesize	VERB
eurjchem-2225	300	27	multisubstituted	multisubstitute	VERB
eurjchem-2225	300	28	cyclohexa-1,3	cyclohexa-1,3	NOUN
eurjchem-2225	300	29	-	-	PUNCT
eurjchem-2225	300	30	dienamines	dienamine	NOUN
eurjchem-2225	300	31	.	.	PUNCT
eurjchem-2225	301	1	j.	j.	PROPN
eurjchem-2225	301	2	mol	mol	PROPN
eurjchem-2225	301	3	.	.	PROPN
eurjchem-2225	301	4	liq	liq	PROPN
eurjchem-2225	301	5	.	.	PUNCT
eurjchem-2225	302	1	2017	2017	NUM
eurjchem-2225	302	2	,	,	PUNCT
eurjchem-2225	302	3	246	246	NUM
eurjchem-2225	302	4	,	,	PUNCT
eurjchem-2225	302	5	221–224	221–224	NUM
eurjchem-2225	302	6	.	.	PUNCT
eurjchem-2225	303	1	[	[	X
eurjchem-2225	303	2	29	29	NUM
eurjchem-2225	303	3	]	]	PUNCT
eurjchem-2225	303	4	.	.	PUNCT
eurjchem-2225	303	5	sheldrick	sheldrick	NOUN
eurjchem-2225	303	6	,	,	PUNCT
eurjchem-2225	303	7	g.	g.	PROPN
eurjchem-2225	303	8	m.	m.	PROPN
eurjchem-2225	303	9	a	a	DET
eurjchem-2225	303	10	short	short	ADJ
eurjchem-2225	303	11	history	history	NOUN
eurjchem-2225	303	12	of	of	ADP
eurjchem-2225	303	13	shelx	shelx	NOUN
eurjchem-2225	303	14	.	.	PUNCT
eurjchem-2225	304	1	acta	acta	PROPN
eurjchem-2225	304	2	crystallogr	crystallogr	PROPN
eurjchem-2225	304	3	.	.	PUNCT
eurjchem-2225	305	1	a	a	DET
eurjchem-2225	305	2	2008	2008	NUM
eurjchem-2225	305	3	,	,	PUNCT
eurjchem-2225	305	4	64	64	NUM
eurjchem-2225	305	5	,	,	PUNCT
eurjchem-2225	305	6	112–122	112–122	NUM
eurjchem-2225	305	7	.	.	PUNCT
eurjchem-2225	306	1	[	[	X
eurjchem-2225	306	2	30	30	NUM
eurjchem-2225	306	3	]	]	PUNCT
eurjchem-2225	306	4	.	.	PUNCT
eurjchem-2225	307	1	spek	spek	PROPN
eurjchem-2225	307	2	,	,	PUNCT
eurjchem-2225	307	3	a.	a.	PROPN
eurjchem-2225	307	4	l.	l.	PROPN
eurjchem-2225	307	5	structure	structure	PROPN
eurjchem-2225	307	6	validation	validation	NOUN
eurjchem-2225	307	7	in	in	ADP
eurjchem-2225	307	8	chemical	chemical	ADJ
eurjchem-2225	307	9	crystallography	crystallography	NOUN
eurjchem-2225	307	10	.	.	PUNCT
eurjchem-2225	308	1	acta	acta	PROPN
eurjchem-2225	308	2	crystallogr	crystallogr	PROPN
eurjchem-2225	308	3	.	.	PUNCT
eurjchem-2225	309	1	d	d	X
eurjchem-2225	309	2	biol	biol	PROPN
eurjchem-2225	309	3	.	.	PUNCT
eurjchem-2225	310	1	crystallogr	crystallogr	PROPN
eurjchem-2225	310	2	.	.	PUNCT
eurjchem-2225	311	1	2009	2009	NUM
eurjchem-2225	311	2	,	,	PUNCT
eurjchem-2225	311	3	65	65	NUM
eurjchem-2225	311	4	,	,	PUNCT
eurjchem-2225	311	5	148–155	148–155	NUM
eurjchem-2225	311	6	.	.	PUNCT
eurjchem-2225	312	1	[	[	X
eurjchem-2225	312	2	31	31	NUM
eurjchem-2225	312	3	]	]	PUNCT
eurjchem-2225	312	4	.	.	PUNCT
eurjchem-2225	312	5	sheldrick	sheldrick	NOUN
eurjchem-2225	312	6	,	,	PUNCT
eurjchem-2225	312	7	g.	g.	PROPN
eurjchem-2225	312	8	m.	m.	PROPN
eurjchem-2225	312	9	crystal	crystal	PROPN
eurjchem-2225	312	10	structure	structure	NOUN
eurjchem-2225	312	11	refinement	refinement	NOUN
eurjchem-2225	312	12	with	with	ADP
eurjchem-2225	312	13	shelxl	shelxl	NOUN
eurjchem-2225	312	14	.	.	PUNCT
eurjchem-2225	313	1	acta	acta	PROPN
eurjchem-2225	313	2	crystallogr	crystallogr	PROPN
eurjchem-2225	313	3	.	.	PUNCT
eurjchem-2225	314	1	c	c	PROPN
eurjchem-2225	314	2	struct	struct	NOUN
eurjchem-2225	314	3	.	.	PUNCT
eurjchem-2225	315	1	chem	chem	NOUN
eurjchem-2225	315	2	.	.	PUNCT
eurjchem-2225	316	1	2015	2015	NUM
eurjchem-2225	316	2	,	,	PUNCT
eurjchem-2225	316	3	71	71	NUM
eurjchem-2225	316	4	,	,	PUNCT
eurjchem-2225	316	5	3–8	3–8	NUM
eurjchem-2225	316	6	.	.	PUNCT
eurjchem-2225	317	1	[	[	X
eurjchem-2225	317	2	32	32	NUM
eurjchem-2225	317	3	]	]	PUNCT
eurjchem-2225	317	4	.	.	PUNCT
eurjchem-2225	318	1	wilson	wilson	PROPN
eurjchem-2225	318	2	,	,	PUNCT
eurjchem-2225	318	3	a.	a.	PROPN
eurjchem-2225	318	4	j.	j.	PROPN
eurjchem-2225	318	5	c.	c.	PROPN
eurjchem-2225	318	6	international	international	PROPN
eurjchem-2225	318	7	tables	table	NOUN
eurjchem-2225	318	8	for	for	ADP
eurjchem-2225	318	9	crystallography	crystallography	NOUN
eurjchem-2225	318	10	.	.	PUNCT
eurjchem-2225	319	1	volume	volume	NOUN
eurjchem-2225	319	2	c.	c.	PROPN
eurjchem-2225	319	3	corrigenda	corrigenda	PROPN
eurjchem-2225	319	4	and	and	CCONJ
eurjchem-2225	319	5	addenda	addenda	NOUN
eurjchem-2225	319	6	to	to	ADP
eurjchem-2225	319	7	the	the	DET
eurjchem-2225	319	8	first	first	ADJ
eurjchem-2225	319	9	edition	edition	NOUN
eurjchem-2225	319	10	.	.	PUNCT
eurjchem-2225	320	1	acta	acta	PROPN
eurjchem-2225	320	2	crystallogr	crystallogr	PROPN
eurjchem-2225	320	3	.	.	PUNCT
eurjchem-2225	321	1	a	a	DET
eurjchem-2225	321	2	1995	1995	NUM
eurjchem-2225	321	3	,	,	PUNCT
eurjchem-2225	321	4	51	51	NUM
eurjchem-2225	321	5	,	,	PUNCT
eurjchem-2225	321	6	441–444	441–444	NUM
eurjchem-2225	321	7	.	.	PUNCT
eurjchem-2225	322	1	[	[	X
eurjchem-2225	322	2	33	33	NUM
eurjchem-2225	322	3	]	]	PUNCT
eurjchem-2225	322	4	.	.	PUNCT
eurjchem-2225	323	1	macrae	macrae	PROPN
eurjchem-2225	323	2	,	,	PUNCT
eurjchem-2225	323	3	c.	c.	PROPN
eurjchem-2225	323	4	f.	f.	PROPN
eurjchem-2225	323	5	;	;	PUNCT
eurjchem-2225	323	6	bruno	bruno	PROPN
eurjchem-2225	323	7	,	,	PUNCT
eurjchem-2225	323	8	i.	i.	PROPN
eurjchem-2225	323	9	j.	j.	PROPN
eurjchem-2225	323	10	;	;	PUNCT
eurjchem-2225	323	11	chisholm	chisholm	PROPN
eurjchem-2225	323	12	,	,	PUNCT
eurjchem-2225	323	13	j.	j.	PROPN
eurjchem-2225	323	14	a.	a.	PROPN
eurjchem-2225	323	15	;	;	PUNCT
eurjchem-2225	323	16	edgington	edgington	PROPN
eurjchem-2225	323	17	,	,	PUNCT
eurjchem-2225	323	18	p.	p.	PROPN
eurjchem-2225	323	19	r.	r.	PROPN
eurjchem-2225	323	20	;	;	PUNCT
eurjchem-2225	323	21	mccabe	mccabe	PROPN
eurjchem-2225	323	22	,	,	PUNCT
eurjchem-2225	323	23	p.	p.	NOUN
eurjchem-2225	323	24	;	;	PUNCT
eurjchem-2225	323	25	pidcock	pidcock	PROPN
eurjchem-2225	323	26	,	,	PUNCT
eurjchem-2225	323	27	e.	e.	PROPN
eurjchem-2225	323	28	;	;	PUNCT
eurjchem-2225	323	29	rodriguez	rodriguez	NOUN
eurjchem-2225	323	30	-	-	PUNCT
eurjchem-2225	323	31	monge	monge	PROPN
eurjchem-2225	323	32	,	,	PUNCT
eurjchem-2225	323	33	l.	l.	PROPN
eurjchem-2225	323	34	;	;	PUNCT
eurjchem-2225	323	35	taylor	taylor	PROPN
eurjchem-2225	323	36	,	,	PUNCT
eurjchem-2225	323	37	r.	r.	PROPN
eurjchem-2225	323	38	;	;	PUNCT
eurjchem-2225	323	39	van	van	PROPN
eurjchem-2225	323	40	de	de	X
eurjchem-2225	323	41	streek	streek	PROPN
eurjchem-2225	323	42	,	,	PUNCT
eurjchem-2225	323	43	j.	j.	PROPN
eurjchem-2225	323	44	;	;	PUNCT
eurjchem-2225	323	45	wood	wood	NOUN
eurjchem-2225	323	46	,	,	PUNCT
eurjchem-2225	323	47	p.	p.	NOUN
eurjchem-2225	323	48	a.	a.	PROPN
eurjchem-2225	323	49	mercury	mercury	PROPN
eurjchem-2225	323	50	csd	csd	PROPN
eurjchem-2225	323	51	2.0	2.0	NUM
eurjchem-2225	323	52	–	–	PUNCT
eurjchem-2225	323	53	new	new	ADJ
eurjchem-2225	323	54	features	feature	NOUN
eurjchem-2225	323	55	for	for	ADP
eurjchem-2225	323	56	the	the	DET
eurjchem-2225	323	57	visualization	visualization	NOUN
eurjchem-2225	323	58	and	and	CCONJ
eurjchem-2225	323	59	investigation	investigation	NOUN
eurjchem-2225	323	60	of	of	ADP
eurjchem-2225	323	61	crystal	crystal	NOUN
eurjchem-2225	323	62	structures	structure	NOUN
eurjchem-2225	323	63	.	.	PUNCT
eurjchem-2225	324	1	j.	j.	PROPN
eurjchem-2225	324	2	appl	appl	PROPN
eurjchem-2225	324	3	.	.	PROPN
eurjchem-2225	324	4	crystallogr	crystallogr	PROPN
eurjchem-2225	324	5	.	.	PUNCT
eurjchem-2225	325	1	2008	2008	NUM
eurjchem-2225	325	2	,	,	PUNCT
eurjchem-2225	325	3	41	41	NUM
eurjchem-2225	325	4	,	,	PUNCT
eurjchem-2225	325	5	466	466	NUM
eurjchem-2225	325	6	–	–	PUNCT
eurjchem-2225	325	7	470	470	NUM
eurjchem-2225	325	8	.	.	PUNCT
eurjchem-2225	326	1	[	[	X
eurjchem-2225	326	2	34	34	NUM
eurjchem-2225	326	3	]	]	PUNCT
eurjchem-2225	326	4	.	.	PUNCT
eurjchem-2225	326	5	nardelli	nardelli	PROPN
eurjchem-2225	326	6	,	,	PUNCT
eurjchem-2225	326	7	m.	m.	NOUN
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eurjchem-2225	326	9	–	–	PUNCT
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eurjchem-2225	326	15	a	a	DET
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eurjchem-2225	326	19	routines	routine	NOUN
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eurjchem-2225	326	21	calculating	calculate	VERB
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eurjchem-2225	326	32	.	.	PUNCT
eurjchem-2225	327	1	j.	j.	PROPN
eurjchem-2225	327	2	appl	appl	PROPN
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eurjchem-2225	327	5	.	.	PUNCT
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eurjchem-2225	328	2	,	,	PUNCT
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eurjchem-2225	328	4	,	,	PUNCT
eurjchem-2225	328	5	659–659	659–659	NUM
eurjchem-2225	328	6	.	.	PUNCT
eurjchem-2225	329	1	[	[	X
eurjchem-2225	329	2	35	35	NUM
eurjchem-2225	329	3	]	]	PUNCT
eurjchem-2225	329	4	.	.	PUNCT
eurjchem-2225	329	5	frisch	frisch	PROPN
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eurjchem-2225	329	9	;	;	PUNCT
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eurjchem-2225	329	12	g.	g.	PROPN
eurjchem-2225	329	13	w.	w.	PROPN
eurjchem-2225	329	14	;	;	PUNCT
eurjchem-2225	329	15	schlegel	schlegel	PROPN
eurjchem-2225	329	16	,	,	PUNCT
eurjchem-2225	329	17	h.	h.	PROPN
eurjchem-2225	329	18	b.	b.	PROPN
eurjchem-2225	329	19	;	;	PUNCT
eurjchem-2225	329	20	scuseria	scuseria	PROPN
eurjchem-2225	329	21	,	,	PUNCT
eurjchem-2225	329	22	g.	g.	PROPN
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eurjchem-2225	329	24	;	;	PUNCT
eurjchem-2225	329	25	robb	robb	NOUN
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eurjchem-2225	329	28	a.	a.	PROPN
eurjchem-2225	329	29	;	;	PUNCT
eurjchem-2225	329	30	cheeseman	cheeseman	PROPN
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eurjchem-2225	329	32	j.	j.	PROPN
eurjchem-2225	329	33	r.	r.	PROPN
eurjchem-2225	329	34	;	;	PUNCT
eurjchem-2225	329	35	scalmani	scalmani	PROPN
eurjchem-2225	329	36	,	,	PUNCT
eurjchem-2225	329	37	g.	g.	PROPN
eurjchem-2225	329	38	;	;	PUNCT
eurjchem-2225	329	39	barone	barone	PROPN
eurjchem-2225	329	40	,	,	PUNCT
eurjchem-2225	329	41	v.	v.	PROPN
eurjchem-2225	329	42	;	;	PUNCT
eurjchem-2225	329	43	mennucci	mennucci	PROPN
eurjchem-2225	329	44	,	,	PUNCT
eurjchem-2225	329	45	b.	b.	PROPN
eurjchem-2225	329	46	;	;	PUNCT
eurjchem-2225	329	47	petersson	petersson	PROPN
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eurjchem-2225	329	49	g.	g.	PROPN
eurjchem-2225	329	50	a.	a.	PROPN
eurjchem-2225	329	51	;	;	PUNCT
eurjchem-2225	329	52	nakatsuji	nakatsuji	PROPN
eurjchem-2225	329	53	,	,	PUNCT
eurjchem-2225	329	54	h.	h.	PROPN
eurjchem-2225	329	55	;	;	PUNCT
eurjchem-2225	329	56	caricato	caricato	PROPN
eurjchem-2225	329	57	,	,	PUNCT
eurjchem-2225	329	58	m.	m.	NOUN
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eurjchem-2225	329	60	li	li	PROPN
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eurjchem-2225	329	63	;	;	PUNCT
eurjchem-2225	329	64	hratchian	hratchian	PROPN
eurjchem-2225	329	65	,	,	PUNCT
eurjchem-2225	329	66	h.p	h.p	PROPN
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eurjchem-2225	329	68	;	;	PUNCT
eurjchem-2225	329	69	izmaylov	izmaylov	PROPN
eurjchem-2225	329	70	,	,	PUNCT
eurjchem-2225	329	71	a.	a.	PROPN
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eurjchem-2225	329	74	bloino	bloino	PROPN
eurjchem-2225	329	75	,	,	PUNCT
eurjchem-2225	329	76	j.	j.	PROPN
eurjchem-2225	329	77	;	;	PUNCT
eurjchem-2225	329	78	zheng	zheng	PROPN
eurjchem-2225	329	79	,	,	PUNCT
eurjchem-2225	329	80	g.	g.	PROPN
eurjchem-2225	329	81	;	;	PUNCT
eurjchem-2225	329	82	sonnenberg	sonnenberg	PROPN
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eurjchem-2225	329	84	j.	j.	PROPN
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eurjchem-2225	329	86	;	;	PUNCT
eurjchem-2225	329	87	hada	hada	PROPN
eurjchem-2225	329	88	,	,	PUNCT
eurjchem-2225	329	89	m.	m.	NOUN
eurjchem-2225	329	90	;	;	PUNCT
eurjchem-2225	329	91	ehara	ehara	PROPN
eurjchem-2225	329	92	,	,	PUNCT
eurjchem-2225	329	93	m.	m.	NOUN
eurjchem-2225	329	94	;	;	PUNCT
eurjchem-2225	329	95	toyota	toyota	PROPN
eurjchem-2225	329	96	,	,	PUNCT
eurjchem-2225	329	97	k.	k.	PROPN
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eurjchem-2225	329	99	fukuda	fukuda	PROPN
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eurjchem-2225	329	103	hasegawa	hasegawa	PROPN
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eurjchem-2225	329	105	j.	j.	PROPN
eurjchem-2225	329	106	;	;	PUNCT
eurjchem-2225	329	107	ishida	ishida	PROPN
eurjchem-2225	329	108	,	,	PUNCT
eurjchem-2225	329	109	m.	m.	NOUN
eurjchem-2225	329	110	;	;	PUNCT
eurjchem-2225	329	111	nakajima	nakajima	PROPN
eurjchem-2225	329	112	,	,	PUNCT
eurjchem-2225	329	113	t.	t.	PROPN
eurjchem-2225	329	114	;	;	PUNCT
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eurjchem-2225	329	116	,	,	PUNCT
eurjchem-2225	329	117	y.	y.	PROPN
eurjchem-2225	329	118	;	;	PUNCT
eurjchem-2225	329	119	kitao	kitao	PROPN
eurjchem-2225	329	120	,	,	PUNCT
eurjchem-2225	329	121	o.	o.	PROPN
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eurjchem-2225	329	123	nakai	nakai	PROPN
eurjchem-2225	329	124	,	,	PUNCT
eurjchem-2225	329	125	h.	h.	PROPN
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eurjchem-2225	329	127	vreven	vreven	VERB
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eurjchem-2225	329	129	t.	t.	PROPN
eurjchem-2225	329	130	;	;	PUNCT
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eurjchem-2225	329	138	peralta	peralta	PROPN
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eurjchem-2225	329	140	j.	j.	PROPN
eurjchem-2225	329	141	e.	e.	PROPN
eurjchem-2225	329	142	;	;	PUNCT
eurjchem-2225	329	143	ogliaro	ogliaro	NOUN
eurjchem-2225	329	144	,	,	PUNCT
eurjchem-2225	329	145	f.	f.	PROPN
eurjchem-2225	329	146	;	;	PUNCT
eurjchem-2225	329	147	bearpark	bearpark	PROPN
eurjchem-2225	329	148	,	,	PUNCT
eurjchem-2225	329	149	m.	m.	NOUN
eurjchem-2225	329	150	;	;	PUNCT
eurjchem-2225	329	151	heyd	heyd	PROPN
eurjchem-2225	329	152	,	,	PUNCT
eurjchem-2225	329	153	j.	j.	PROPN
eurjchem-2225	329	154	j.	j.	PROPN
eurjchem-2225	329	155	;	;	PUNCT
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eurjchem-2225	329	157	,	,	PUNCT
eurjchem-2225	329	158	e.	e.	PROPN
eurjchem-2225	329	159	;	;	PUNCT
eurjchem-2225	329	160	kudin	kudin	PROPN
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eurjchem-2225	329	162	k.	k.	PROPN
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eurjchem-2225	329	164	;	;	PUNCT
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eurjchem-2225	329	180	k.	k.	PROPN
eurjchem-2225	329	181	;	;	PUNCT
eurjchem-2225	329	182	rendell	rendell	PROPN
eurjchem-2225	329	183	,	,	PUNCT
eurjchem-2225	329	184	a.	a.	NOUN
eurjchem-2225	329	185	;	;	PUNCT
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eurjchem-2225	329	188	j.	j.	PROPN
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eurjchem-2225	329	190	;	;	PUNCT
eurjchem-2225	329	191	iyengar	iyengar	PROPN
eurjchem-2225	329	192	,	,	PUNCT
eurjchem-2225	329	193	s.	s.	PROPN
eurjchem-2225	329	194	s.	s.	PROPN
eurjchem-2225	329	195	;	;	PUNCT
eurjchem-2225	329	196	tomasi	tomasi	PROPN
eurjchem-2225	329	197	,	,	PUNCT
eurjchem-2225	329	198	j.	j.	PROPN
eurjchem-2225	329	199	;	;	PUNCT
eurjchem-2225	329	200	cossi	cossi	PROPN
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eurjchem-2225	329	221	;	;	PUNCT
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eurjchem-2225	329	257	cammi	cammi	PROPN
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eurjchem-2225	329	259	r.	r.	PROPN
eurjchem-2225	329	260	;	;	PUNCT
eurjchem-2225	329	261	pomelli	pomelli	PROPN
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eurjchem-2225	329	267	j.	j.	PROPN
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eurjchem-2225	329	269	;	;	PUNCT
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eurjchem-2225	329	272	r.	r.	PROPN
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eurjchem-2225	329	274	;	;	PUNCT
eurjchem-2225	329	275	morokuma	morokuma	PROPN
eurjchem-2225	329	276	,	,	PUNCT
eurjchem-2225	329	277	k.	k.	PROPN
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eurjchem-2225	329	279	zakrzewski	zakrzewski	PROPN
eurjchem-2225	329	280	,	,	PUNCT
eurjchem-2225	329	281	v.	v.	PROPN
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eurjchem-2225	329	283	;	;	PUNCT
eurjchem-2225	329	284	voth	voth	PROPN
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eurjchem-2225	329	292	;	;	PUNCT
eurjchem-2225	329	293	dannenberg	dannenberg	PROPN
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eurjchem-2225	329	295	j.	j.	PROPN
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eurjchem-2225	329	297	;	;	PUNCT
eurjchem-2225	329	298	dapprich	dapprich	PROPN
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eurjchem-2225	329	308	,	,	PUNCT
eurjchem-2225	329	309	o.	o.	PROPN
eurjchem-2225	329	310	;	;	PUNCT
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eurjchem-2225	329	312	,	,	PUNCT
eurjchem-2225	329	313	j.	j.	PROPN
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eurjchem-2225	329	321	cioslowski	cioslowski	PROPN
eurjchem-2225	329	322	,	,	PUNCT
eurjchem-2225	329	323	j.	j.	PROPN
eurjchem-2225	329	324	;	;	PUNCT
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eurjchem-2225	329	326	,	,	PUNCT
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eurjchem-2225	330	2	,	,	PUNCT
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eurjchem-2225	330	6	.	.	PROPN
eurjchem-2225	330	7	,	,	PUNCT
eurjchem-2225	330	8	wallingford	wallingford	PROPN
eurjchem-2225	330	9	,	,	PUNCT
eurjchem-2225	330	10	ct	ct	PROPN
eurjchem-2225	330	11	,	,	PUNCT
eurjchem-2225	330	12	2013	2013	NUM
eurjchem-2225	330	13	.	.	PUNCT
eurjchem-2225	331	1	[	[	X
eurjchem-2225	331	2	36	36	NUM
eurjchem-2225	331	3	]	]	PUNCT
eurjchem-2225	331	4	.	.	PUNCT
eurjchem-2225	332	1	spackman	spackman	PROPN
eurjchem-2225	332	2	,	,	PUNCT
eurjchem-2225	332	3	p.	p.	PROPN
eurjchem-2225	332	4	r.	r.	PROPN
eurjchem-2225	332	5	;	;	PUNCT
eurjchem-2225	332	6	turner	turner	PROPN
eurjchem-2225	332	7	,	,	PUNCT
eurjchem-2225	332	8	m.	m.	PROPN
eurjchem-2225	332	9	j.	j.	PROPN
eurjchem-2225	332	10	;	;	PUNCT
eurjchem-2225	332	11	mckinnon	mckinnon	PROPN
eurjchem-2225	332	12	,	,	PUNCT
eurjchem-2225	332	13	j.	j.	PROPN
eurjchem-2225	332	14	j.	j.	PROPN
eurjchem-2225	332	15	;	;	PUNCT
eurjchem-2225	332	16	wolff	wolff	PROPN
eurjchem-2225	332	17	,	,	PUNCT
eurjchem-2225	332	18	s.	s.	PROPN
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eurjchem-2225	332	20	;	;	PUNCT
eurjchem-2225	332	21	grimwood	grimwood	PROPN
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eurjchem-2225	332	23	d.	d.	PROPN
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eurjchem-2225	332	25	;	;	PUNCT
eurjchem-2225	332	26	jayatilaka	jayatilaka	PROPN
eurjchem-2225	332	27	,	,	PUNCT
eurjchem-2225	332	28	d.	d.	PROPN
eurjchem-2225	332	29	;	;	PUNCT
eurjchem-2225	332	30	spackman	spackman	NOUN
eurjchem-2225	332	31	,	,	PUNCT
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eurjchem-2225	332	37	program	program	NOUN
eurjchem-2225	332	38	for	for	ADP
eurjchem-2225	332	39	hirshfeld	hirshfeld	PROPN
eurjchem-2225	332	40	surface	surface	NOUN
eurjchem-2225	332	41	analysis	analysis	NOUN
eurjchem-2225	332	42	,	,	PUNCT
eurjchem-2225	332	43	visualization	visualization	NOUN
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eurjchem-2225	332	50	.	.	PUNCT
eurjchem-2225	333	1	j.	j.	PROPN
eurjchem-2225	333	2	appl	appl	PROPN
eurjchem-2225	333	3	.	.	PROPN
eurjchem-2225	333	4	crystallogr	crystallogr	PROPN
eurjchem-2225	333	5	.	.	PUNCT
eurjchem-2225	334	1	2021	2021	NUM
eurjchem-2225	334	2	,	,	PUNCT
eurjchem-2225	334	3	54	54	NUM
eurjchem-2225	334	4	,	,	PUNCT
eurjchem-2225	334	5	1006–1011	1006–1011	NUM
eurjchem-2225	334	6	.	.	PUNCT
eurjchem-2225	335	1	[	[	X
eurjchem-2225	335	2	37	37	NUM
eurjchem-2225	335	3	]	]	PUNCT
eurjchem-2225	335	4	.	.	PUNCT
eurjchem-2225	336	1	trott	trott	PROPN
eurjchem-2225	336	2	,	,	PUNCT
eurjchem-2225	336	3	o.	o.	PROPN
eurjchem-2225	336	4	;	;	PUNCT
eurjchem-2225	336	5	olson	olson	NOUN
eurjchem-2225	336	6	,	,	PUNCT
eurjchem-2225	336	7	a.	a.	PROPN
eurjchem-2225	336	8	j.	j.	PROPN
eurjchem-2225	336	9	autodock	autodock	PROPN
eurjchem-2225	336	10	vina	vina	PROPN
eurjchem-2225	336	11	:	:	PUNCT
eurjchem-2225	336	12	improving	improve	VERB
eurjchem-2225	336	13	the	the	DET
eurjchem-2225	336	14	speed	speed	NOUN
eurjchem-2225	336	15	and	and	CCONJ
eurjchem-2225	336	16	accuracy	accuracy	NOUN
eurjchem-2225	336	17	of	of	ADP
eurjchem-2225	336	18	docking	docking	NOUN
eurjchem-2225	336	19	with	with	ADP
eurjchem-2225	336	20	a	a	DET
eurjchem-2225	336	21	new	new	ADJ
eurjchem-2225	336	22	scoring	scoring	NOUN
eurjchem-2225	336	23	function	function	NOUN
eurjchem-2225	336	24	,	,	PUNCT
eurjchem-2225	336	25	efficient	efficient	ADJ
eurjchem-2225	336	26	optimization	optimization	NOUN
eurjchem-2225	336	27	,	,	PUNCT
eurjchem-2225	336	28	and	and	CCONJ
eurjchem-2225	336	29	multithreading	multithreading	NOUN
eurjchem-2225	336	30	.	.	PUNCT
eurjchem-2225	337	1	j.	j.	PROPN
eurjchem-2225	337	2	comput	comput	PROPN
eurjchem-2225	337	3	.	.	PUNCT
eurjchem-2225	338	1	chem	chem	PROPN
eurjchem-2225	338	2	.	.	PUNCT
eurjchem-2225	339	1	2010	2010	NUM
eurjchem-2225	339	2	,	,	PUNCT
eurjchem-2225	339	3	31	31	NUM
eurjchem-2225	339	4	,	,	PUNCT
eurjchem-2225	339	5	455–461	455–461	NUM
eurjchem-2225	339	6	.	.	PUNCT
eurjchem-2225	340	1	[	[	X
eurjchem-2225	340	2	38	38	NUM
eurjchem-2225	340	3	]	]	PUNCT
eurjchem-2225	340	4	.	.	PUNCT
eurjchem-2225	341	1	wang	wang	PROPN
eurjchem-2225	341	2	,	,	PUNCT
eurjchem-2225	341	3	x.-s	x.-s	PROPN
eurjchem-2225	341	4	.	.	PUNCT
eurjchem-2225	341	5	;	;	PUNCT
eurjchem-2225	341	6	wu	wu	PROPN
eurjchem-2225	341	7	,	,	PUNCT
eurjchem-2225	341	8	j.-r	j.-r	PROPN
eurjchem-2225	341	9	.	.	PUNCT
eurjchem-2225	341	10	;	;	PUNCT
eurjchem-2225	341	11	zhou	zhou	PROPN
eurjchem-2225	341	12	,	,	PUNCT
eurjchem-2225	341	13	j.	j.	PROPN
eurjchem-2225	341	14	;	;	PUNCT
eurjchem-2225	341	15	tu	tu	PROPN
eurjchem-2225	341	16	,	,	PUNCT
eurjchem-2225	341	17	s.-j	s.-j	PROPN
eurjchem-2225	341	18	.	.	PUNCT
eurjchem-2225	342	1	green	green	ADJ
eurjchem-2225	342	2	method	method	NOUN
eurjchem-2225	342	3	for	for	ADP
eurjchem-2225	342	4	the	the	DET
eurjchem-2225	342	5	synthesis	synthesis	NOUN
eurjchem-2225	342	6	of	of	ADP
eurjchem-2225	342	7	highly	highly	ADV
eurjchem-2225	342	8	substituted	substitute	VERB
eurjchem-2225	342	9	cyclohexa-1,3	cyclohexa-1,3	NOUN
eurjchem-2225	342	10	-	-	PUNCT
eurjchem-2225	342	11	diene	diene	NOUN
eurjchem-2225	342	12	,	,	PUNCT
eurjchem-2225	342	13	polyhydroindene	polyhydroindene	NOUN
eurjchem-2225	342	14	,	,	PUNCT
eurjchem-2225	342	15	polyhydronaphthalene	polyhydronaphthalene	NOUN
eurjchem-2225	342	16	,	,	PUNCT
eurjchem-2225	342	17	isochromene	isochromene	NOUN
eurjchem-2225	342	18	,	,	PUNCT
eurjchem-2225	342	19	isothiochromene	isothiochromene	NOUN
eurjchem-2225	342	20	,	,	PUNCT
eurjchem-2225	342	21	and	and	CCONJ
eurjchem-2225	342	22	isoquinoline	isoquinoline	ADJ
eurjchem-2225	342	23	derivatives	derivative	NOUN
eurjchem-2225	342	24	in	in	ADP
eurjchem-2225	342	25	ionic	ionic	ADJ
eurjchem-2225	342	26	liquids	liquid	NOUN
eurjchem-2225	342	27	.	.	PUNCT
eurjchem-2225	343	1	j.	j.	PROPN
eurjchem-2225	343	2	comb	comb	PROPN
eurjchem-2225	343	3	.	.	PUNCT
eurjchem-2225	344	1	chem	chem	NOUN
eurjchem-2225	344	2	.	.	PUNCT
eurjchem-2225	345	1	2009	2009	NUM
eurjchem-2225	345	2	,	,	PUNCT
eurjchem-2225	345	3	11	11	NUM
eurjchem-2225	345	4	,	,	PUNCT
eurjchem-2225	345	5	1011–1022	1011–1022	NOUN
eurjchem-2225	345	6	.	.	PUNCT
eurjchem-2225	346	1	[	[	X
eurjchem-2225	346	2	39	39	NUM
eurjchem-2225	346	3	]	]	PUNCT
eurjchem-2225	346	4	.	.	PUNCT
eurjchem-2225	347	1	zhang	zhang	PROPN
eurjchem-2225	347	2	,	,	PUNCT
eurjchem-2225	347	3	l.-z	l.-z	PROPN
eurjchem-2225	347	4	.	.	PUNCT
eurjchem-2225	347	5	;	;	PUNCT
eurjchem-2225	347	6	wan	wan	PROPN
eurjchem-2225	347	7	,	,	PUNCT
eurjchem-2225	347	8	y.	y.	PROPN
eurjchem-2225	347	9	;	;	PUNCT
eurjchem-2225	347	10	zhang	zhang	PROPN
eurjchem-2225	347	11	,	,	PUNCT
eurjchem-2225	347	12	x.-x	x.-x	PROPN
eurjchem-2225	347	13	.	.	PUNCT
eurjchem-2225	347	14	;	;	PUNCT
eurjchem-2225	347	15	cui	cui	PROPN
eurjchem-2225	347	16	,	,	PUNCT
eurjchem-2225	347	17	h.	h.	PROPN
eurjchem-2225	347	18	;	;	PUNCT
eurjchem-2225	347	19	zou	zou	PROPN
eurjchem-2225	347	20	,	,	PUNCT
eurjchem-2225	347	21	h.	h.	PROPN
eurjchem-2225	347	22	;	;	PUNCT
eurjchem-2225	347	23	zhou	zhou	PROPN
eurjchem-2225	347	24	,	,	PUNCT
eurjchem-2225	347	25	q.-j	q.-j	PROPN
eurjchem-2225	347	26	.	.	PUNCT
eurjchem-2225	347	27	;	;	PUNCT
eurjchem-2225	347	28	wu	wu	PROPN
eurjchem-2225	347	29	,	,	PUNCT
eurjchem-2225	347	30	h.	h.	PROPN
eurjchem-2225	347	31	noncovalent	noncovalent	PROPN
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eurjchem-2225	347	34	glucose	glucose	NOUN
eurjchem-2225	347	35	-	-	PUNCT
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eurjchem-2225	347	37	imidazolium	imidazolium	NOUN
eurjchem-2225	347	38	salt	salt	NOUN
eurjchem-2225	347	39	in	in	ADP
eurjchem-2225	347	40	solvent	solvent	NOUN
eurjchem-2225	347	41	-	-	PUNCT
eurjchem-2225	347	42	free	free	ADJ
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eurjchem-2225	347	48	ortho	ortho	NOUN
eurjchem-2225	347	49	-	-	PUNCT
eurjchem-2225	347	50	aminocarbonitriles	aminocarbonitrile	NOUN
eurjchem-2225	347	51	.	.	PUNCT
eurjchem-2225	348	1	tetrahedron	tetrahedron	PROPN
eurjchem-2225	348	2	lett	lett	PROPN
eurjchem-2225	348	3	.	.	PROPN
eurjchem-2225	349	1	2015	2015	NUM
eurjchem-2225	349	2	,	,	PUNCT
eurjchem-2225	349	3	56	56	NUM
eurjchem-2225	349	4	,	,	PUNCT
eurjchem-2225	349	5	4934–4937	4934–4937	NUM
eurjchem-2225	349	6	.	.	PUNCT
eurjchem-2225	350	1	mailto:smurugavel27@gmail.com	mailto:smurugavel27@gmail.com	PROPN
eurjchem-2225	350	2	https://orcid.org/0000-0002-4626-8104	https://orcid.org/0000-0002-4626-8104	PROPN
eurjchem-2225	350	3	mailto:sunphysics17@gmail.com	mailto:sunphysics17@gmail.com	PROPN
eurjchem-2225	350	4	https://orcid.org/0000-0002-5310-0692	https://orcid.org/0000-0002-5310-0692	PROPN
eurjchem-2225	350	5	mailto:rkant.ju@gmail.com	mailto:rkant.ju@gmail.com	PROPN
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eurjchem-2225	350	8	sharma	sharma	PROPN
eurjchem-2225	350	9	et	et	PROPN
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eurjchem-2225	350	11	.	.	PUNCT
eurjchem-2225	350	12	/	/	SYM
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eurjchem-2225	350	17	13	13	NUM
eurjchem-2225	350	18	(	(	PUNCT
eurjchem-2225	350	19	2	2	NUM
eurjchem-2225	350	20	)	)	PUNCT
eurjchem-2225	350	21	(	(	PUNCT
eurjchem-2225	350	22	2022	2022	NUM
eurjchem-2225	350	23	)	)	PUNCT
eurjchem-2225	350	24	135	135	NUM
eurjchem-2225	350	25	-	-	SYM
eurjchem-2225	350	26	144	144	NUM
eurjchem-2225	350	27	2022	2022	NUM
eurjchem-2225	350	28	–	–	PUNCT
eurjchem-2225	350	29	european	european	ADJ
eurjchem-2225	350	30	journal	journal	NOUN
eurjchem-2225	350	31	of	of	ADP
eurjchem-2225	350	32	chemistry	chemistry	NOUN
eurjchem-2225	350	33	–	–	PUNCT
eurjchem-2225	350	34	cc	cc	NOUN
eurjchem-2225	350	35	by	by	ADP
eurjchem-2225	350	36	nc	nc	PROPN
eurjchem-2225	350	37	–	–	PUNCT
eurjchem-2225	350	38	doi	doi	PROPN
eurjchem-2225	350	39	:	:	PUNCT
eurjchem-2225	350	40	10.5155	10.5155	NUM
eurjchem-2225	350	41	/	/	SYM
eurjchem-2225	350	42	eurjchem.13.2.135	eurjchem.13.2.135	NOUN
eurjchem-2225	350	43	-	-	PUNCT
eurjchem-2225	350	44	144.2225	144.2225	NUM
eurjchem-2225	350	45	[	[	X
eurjchem-2225	350	46	40	40	NUM
eurjchem-2225	350	47	]	]	PUNCT
eurjchem-2225	350	48	.	.	PUNCT
eurjchem-2225	351	1	uzun	uzun	PROPN
eurjchem-2225	351	2	,	,	PUNCT
eurjchem-2225	351	3	s.	s.	PROPN
eurjchem-2225	351	4	;	;	PUNCT
eurjchem-2225	351	5	esen	esen	PROPN
eurjchem-2225	351	6	,	,	PUNCT
eurjchem-2225	351	7	z.	z.	PROPN
eurjchem-2225	351	8	;	;	PUNCT
eurjchem-2225	351	9	koç	koç	PROPN
eurjchem-2225	351	10	,	,	PUNCT
eurjchem-2225	351	11	e.	e.	PROPN
eurjchem-2225	351	12	;	;	PUNCT
eurjchem-2225	351	13	usta	usta	PROPN
eurjchem-2225	351	14	,	,	PUNCT
eurjchem-2225	351	15	n.	n.	PROPN
eurjchem-2225	351	16	c.	c.	PROPN
eurjchem-2225	351	17	;	;	PUNCT
eurjchem-2225	351	18	ceylan	ceylan	PROPN
eurjchem-2225	351	19	,	,	PUNCT
eurjchem-2225	351	20	m.	m.	NOUN
eurjchem-2225	351	21	experimental	experimental	NOUN
eurjchem-2225	351	22	and	and	CCONJ
eurjchem-2225	351	23	density	density	NOUN
eurjchem-2225	351	24	functional	functional	ADJ
eurjchem-2225	351	25	theory	theory	NOUN
eurjchem-2225	351	26	(	(	PUNCT
eurjchem-2225	351	27	mep	mep	PROPN
eurjchem-2225	351	28	,	,	PUNCT
eurjchem-2225	351	29	fmo	fmo	NOUN
eurjchem-2225	351	30	,	,	PUNCT
eurjchem-2225	351	31	nlo	nlo	PROPN
eurjchem-2225	351	32	,	,	PUNCT
eurjchem-2225	351	33	fukui	fukui	PROPN
eurjchem-2225	351	34	functions	function	NOUN
eurjchem-2225	351	35	)	)	PUNCT
eurjchem-2225	351	36	and	and	CCONJ
eurjchem-2225	351	37	antibacterial	antibacterial	ADJ
eurjchem-2225	351	38	activity	activity	NOUN
eurjchem-2225	351	39	studies	study	NOUN
eurjchem-2225	351	40	on	on	ADP
eurjchem-2225	351	41	2	2	NUM
eurjchem-2225	351	42	-	-	PUNCT
eurjchem-2225	351	43	amino-4(4	amino-4(4	DET
eurjchem-2225	351	44	-	-	PUNCT
eurjchem-2225	351	45	nitrophenyl	nitrophenyl	ADJ
eurjchem-2225	351	46	)	)	PUNCT
eurjchem-2225	351	47	-5,6dihydrobenzo	-5,6dihydrobenzo	NOUN
eurjchem-2225	352	1	[	[	X
eurjchem-2225	352	2	h	h	X
eurjchem-2225	352	3	]	]	X
eurjchem-2225	352	4	quinoline-3	quinoline-3	NUM
eurjchem-2225	352	5	-	-	NOUN
eurjchem-2225	352	6	carbonitrile	carbonitrile	NOUN
eurjchem-2225	352	7	.	.	PUNCT
eurjchem-2225	353	1	j.	j.	PROPN
eurjchem-2225	353	2	mol	mol	PROPN
eurjchem-2225	353	3	.	.	PROPN
eurjchem-2225	353	4	struct	struct	NOUN
eurjchem-2225	353	5	.	.	PUNCT
eurjchem-2225	354	1	2019	2019	NUM
eurjchem-2225	354	2	,	,	PUNCT
eurjchem-2225	354	3	1178	1178	NUM
eurjchem-2225	354	4	,	,	PUNCT
eurjchem-2225	354	5	450–457	450–457	NUM
eurjchem-2225	354	6	.	.	PUNCT
eurjchem-2225	355	1	[	[	X
eurjchem-2225	355	2	41	41	NUM
eurjchem-2225	355	3	]	]	PUNCT
eurjchem-2225	355	4	.	.	PUNCT
eurjchem-2225	356	1	edwards	edwards	PROPN
eurjchem-2225	356	2	,	,	PUNCT
eurjchem-2225	356	3	a.	a.	PROPN
eurjchem-2225	356	4	j.	j.	PROPN
eurjchem-2225	356	5	;	;	PUNCT
eurjchem-2225	356	6	mackenzie	mackenzie	PROPN
eurjchem-2225	356	7	,	,	PUNCT
eurjchem-2225	356	8	c.	c.	PROPN
eurjchem-2225	356	9	f.	f.	PROPN
eurjchem-2225	356	10	;	;	PUNCT
eurjchem-2225	356	11	spackman	spackman	NOUN
eurjchem-2225	356	12	,	,	PUNCT
eurjchem-2225	356	13	p.	p.	PROPN
eurjchem-2225	356	14	r.	r.	PROPN
eurjchem-2225	356	15	;	;	PUNCT
eurjchem-2225	356	16	jayatilaka	jayatilaka	PROPN
eurjchem-2225	356	17	,	,	PUNCT
eurjchem-2225	356	18	d.	d.	PROPN
eurjchem-2225	356	19	;	;	PUNCT
eurjchem-2225	356	20	spackman	spackman	NOUN
eurjchem-2225	356	21	,	,	PUNCT
eurjchem-2225	356	22	m.	m.	NOUN
eurjchem-2225	356	23	a.	a.	NOUN
eurjchem-2225	356	24	intermolecular	intermolecular	ADJ
eurjchem-2225	356	25	interactions	interaction	NOUN
eurjchem-2225	356	26	in	in	ADP
eurjchem-2225	356	27	molecular	molecular	ADJ
eurjchem-2225	356	28	crystals	crystal	NOUN
eurjchem-2225	356	29	:	:	PUNCT
eurjchem-2225	356	30	what	what	PRON
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eurjchem-2225	356	33	a	a	DET
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eurjchem-2225	356	35	?	?	PUNCT
eurjchem-2225	357	1	faraday	faraday	PROPN
eurjchem-2225	357	2	discuss	discuss	PROPN
eurjchem-2225	357	3	.	.	PROPN
eurjchem-2225	358	1	2017	2017	NUM
eurjchem-2225	358	2	,	,	PUNCT
eurjchem-2225	358	3	203	203	NUM
eurjchem-2225	358	4	,	,	PUNCT
eurjchem-2225	358	5	93–112	93–112	PROPN
eurjchem-2225	358	6	.	.	PUNCT
eurjchem-2225	359	1	[	[	X
eurjchem-2225	359	2	42	42	NUM
eurjchem-2225	359	3	]	]	PUNCT
eurjchem-2225	359	4	.	.	PUNCT
eurjchem-2225	360	1	murugavel	murugavel	PROPN
eurjchem-2225	360	2	,	,	PUNCT
eurjchem-2225	360	3	s.	s.	PROPN
eurjchem-2225	360	4	;	;	PUNCT
eurjchem-2225	360	5	sundramoorthy	sundramoorthy	ADJ
eurjchem-2225	360	6	,	,	PUNCT
eurjchem-2225	360	7	s.	s.	PROPN
eurjchem-2225	360	8	;	;	PUNCT
eurjchem-2225	360	9	lakshmanan	lakshmanan	PROPN
eurjchem-2225	360	10	,	,	PUNCT
eurjchem-2225	360	11	d.	d.	PROPN
eurjchem-2225	360	12	;	;	PUNCT
eurjchem-2225	360	13	subashini	subashini	PROPN
eurjchem-2225	360	14	,	,	PUNCT
eurjchem-2225	360	15	r.	r.	PROPN
eurjchem-2225	360	16	;	;	PUNCT
eurjchem-2225	360	17	pavan	pavan	PROPN
eurjchem-2225	360	18	kumar	kumar	PROPN
eurjchem-2225	360	19	,	,	PUNCT
eurjchem-2225	360	20	p.	p.	NOUN
eurjchem-2225	360	21	synthesis	synthesis	NOUN
eurjchem-2225	360	22	,	,	PUNCT
eurjchem-2225	360	23	crystal	crystal	NOUN
eurjchem-2225	360	24	structure	structure	NOUN
eurjchem-2225	360	25	analysis	analysis	NOUN
eurjchem-2225	360	26	,	,	PUNCT
eurjchem-2225	360	27	spectral	spectral	ADJ
eurjchem-2225	360	28	(	(	PUNCT
eurjchem-2225	360	29	nmr	nmr	NOUN
eurjchem-2225	360	30	,	,	PUNCT
eurjchem-2225	360	31	ft	ft	PROPN
eurjchem-2225	360	32	-	-	PUNCT
eurjchem-2225	360	33	ir	ir	PROPN
eurjchem-2225	360	34	,	,	PUNCT
eurjchem-2225	360	35	ft	ft	NOUN
eurjchem-2225	360	36	-	-	PUNCT
eurjchem-2225	360	37	raman	raman	NOUN
eurjchem-2225	360	38	and	and	CCONJ
eurjchem-2225	360	39	uv	uv	NOUN
eurjchem-2225	360	40	–	–	PUNCT
eurjchem-2225	360	41	vis	vis	X
eurjchem-2225	360	42	)	)	PUNCT
eurjchem-2225	360	43	investigations	investigation	NOUN
eurjchem-2225	360	44	,	,	PUNCT
eurjchem-2225	360	45	molecular	molecular	ADJ
eurjchem-2225	360	46	docking	docking	NOUN
eurjchem-2225	360	47	studies	study	NOUN
eurjchem-2225	360	48	,	,	PUNCT
eurjchem-2225	360	49	antimicrobial	antimicrobial	ADJ
eurjchem-2225	360	50	studies	study	NOUN
eurjchem-2225	360	51	and	and	CCONJ
eurjchem-2225	360	52	quantum	quantum	ADJ
eurjchem-2225	360	53	chemical	chemical	NOUN
eurjchem-2225	360	54	calculations	calculation	NOUN
eurjchem-2225	360	55	of	of	ADP
eurjchem-2225	360	56	a	a	DET
eurjchem-2225	360	57	novel	novel	ADJ
eurjchem-2225	360	58	4	4	NUM
eurjchem-2225	360	59	-	-	PUNCT
eurjchem-2225	360	60	chloro-8	chloro-8	NOUN
eurjchem-2225	360	61	-	-	PUNCT
eurjchem-2225	360	62	methoxyquinoline-2(1h)-one	methoxyquinoline-2(1h)-one	NOUN
eurjchem-2225	360	63	:	:	PUNCT
eurjchem-2225	360	64	an	an	DET
eurjchem-2225	360	65	effective	effective	ADJ
eurjchem-2225	360	66	anti	anti	ADJ
eurjchem-2225	360	67	microbial	microbial	ADJ
eurjchem-2225	360	68	agent	agent	NOUN
eurjchem-2225	360	69	and	and	CCONJ
eurjchem-2225	360	70	an	an	DET
eurjchem-2225	360	71	inhibition	inhibition	NOUN
eurjchem-2225	360	72	of	of	ADP
eurjchem-2225	360	73	dna	dna	NOUN
eurjchem-2225	360	74	gyrase	gyrase	NOUN
eurjchem-2225	360	75	and	and	CCONJ
eurjchem-2225	360	76	lanosterol-14αdemethylase	lanosterol-14αdemethylase	NOUN
eurjchem-2225	360	77	enzymes	enzyme	NOUN
eurjchem-2225	360	78	.	.	PUNCT
eurjchem-2225	361	1	j.	j.	PROPN
eurjchem-2225	361	2	mol	mol	PROPN
eurjchem-2225	361	3	.	.	PROPN
eurjchem-2225	361	4	struct	struct	NOUN
eurjchem-2225	361	5	.	.	PUNCT
eurjchem-2225	362	1	2017	2017	NUM
eurjchem-2225	362	2	,	,	PUNCT
eurjchem-2225	362	3	1131	1131	NUM
eurjchem-2225	362	4	,	,	PUNCT
eurjchem-2225	362	5	51–72	51–72	NUM
eurjchem-2225	362	6	.	.	PUNCT
eurjchem-2225	363	1	copyright	copyright	NOUN
eurjchem-2225	363	2	©	©	ADP
eurjchem-2225	363	3	2022	2022	NUM
eurjchem-2225	363	4	by	by	ADP
eurjchem-2225	363	5	authors	author	NOUN
eurjchem-2225	363	6	.	.	PUNCT
eurjchem-2225	364	1	this	this	DET
eurjchem-2225	364	2	work	work	NOUN
eurjchem-2225	364	3	is	be	AUX
eurjchem-2225	364	4	published	publish	VERB
eurjchem-2225	364	5	and	and	CCONJ
eurjchem-2225	364	6	licensed	license	VERB
eurjchem-2225	364	7	by	by	ADP
eurjchem-2225	364	8	atlanta	atlanta	PROPN
eurjchem-2225	364	9	publishing	publishing	PROPN
eurjchem-2225	364	10	house	house	PROPN
eurjchem-2225	364	11	llc	llc	PROPN
eurjchem-2225	364	12	,	,	PUNCT
eurjchem-2225	364	13	atlanta	atlanta	PROPN
eurjchem-2225	364	14	,	,	PUNCT
eurjchem-2225	364	15	ga	ga	PROPN
eurjchem-2225	364	16	,	,	PUNCT
eurjchem-2225	364	17	usa	usa	PROPN
eurjchem-2225	364	18	.	.	PUNCT
eurjchem-2225	365	1	the	the	DET
eurjchem-2225	365	2	full	full	ADJ
eurjchem-2225	365	3	terms	term	NOUN
eurjchem-2225	365	4	of	of	ADP
eurjchem-2225	365	5	this	this	DET
eurjchem-2225	365	6	license	license	NOUN
eurjchem-2225	365	7	are	be	AUX
eurjchem-2225	365	8	available	available	ADJ
eurjchem-2225	365	9	at	at	ADP
eurjchem-2225	365	10	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2225	365	11	and	and	CCONJ
eurjchem-2225	365	12	incorporate	incorporate	VERB
eurjchem-2225	365	13	the	the	DET
eurjchem-2225	365	14	creative	creative	ADJ
eurjchem-2225	365	15	commons	common	NOUN
eurjchem-2225	365	16	attribution	attribution	NOUN
eurjchem-2225	365	17	-	-	PUNCT
eurjchem-2225	365	18	non	non	ADJ
eurjchem-2225	365	19	commercial	commercial	NOUN
eurjchem-2225	365	20	(	(	PUNCT
eurjchem-2225	365	21	cc	cc	NOUN
eurjchem-2225	365	22	by	by	ADP
eurjchem-2225	365	23	nc	nc	PROPN
eurjchem-2225	365	24	)	)	PUNCT
eurjchem-2225	365	25	(	(	PUNCT
eurjchem-2225	365	26	international	international	ADJ
eurjchem-2225	365	27	,	,	PUNCT
eurjchem-2225	365	28	v4.0	v4.0	NOUN
eurjchem-2225	365	29	)	)	PUNCT
eurjchem-2225	365	30	license	license	NOUN
eurjchem-2225	365	31	(	(	PUNCT
eurjchem-2225	365	32	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	NOUN
eurjchem-2225	365	33	)	)	PUNCT
eurjchem-2225	365	34	.	.	PUNCT
eurjchem-2225	366	1	by	by	ADP
eurjchem-2225	366	2	accessing	access	VERB
eurjchem-2225	366	3	the	the	DET
eurjchem-2225	366	4	work	work	NOUN
eurjchem-2225	366	5	,	,	PUNCT
eurjchem-2225	366	6	you	you	PRON
eurjchem-2225	366	7	hereby	hereby	ADV
eurjchem-2225	366	8	accept	accept	VERB
eurjchem-2225	366	9	the	the	DET
eurjchem-2225	366	10	terms	term	NOUN
eurjchem-2225	366	11	.	.	PUNCT
eurjchem-2225	367	1	this	this	PRON
eurjchem-2225	367	2	is	be	AUX
eurjchem-2225	367	3	an	an	DET
eurjchem-2225	367	4	open	open	ADJ
eurjchem-2225	367	5	access	access	NOUN
eurjchem-2225	367	6	article	article	NOUN
eurjchem-2225	367	7	distributed	distribute	VERB
eurjchem-2225	367	8	under	under	ADP
eurjchem-2225	367	9	the	the	DET
eurjchem-2225	367	10	terms	term	NOUN
eurjchem-2225	367	11	and	and	CCONJ
eurjchem-2225	367	12	conditions	condition	NOUN
eurjchem-2225	367	13	of	of	ADP
eurjchem-2225	367	14	the	the	DET
eurjchem-2225	367	15	cc	cc	PROPN
eurjchem-2225	367	16	by	by	ADP
eurjchem-2225	367	17	nc	nc	PROPN
eurjchem-2225	367	18	license	license	PROPN
eurjchem-2225	367	19	,	,	PUNCT
eurjchem-2225	367	20	which	which	PRON
eurjchem-2225	367	21	permits	permit	VERB
eurjchem-2225	367	22	unrestricted	unrestricted	ADJ
eurjchem-2225	367	23	non	non	ADJ
eurjchem-2225	367	24	-	-	ADJ
eurjchem-2225	367	25	commercial	commercial	ADJ
eurjchem-2225	367	26	use	use	NOUN
eurjchem-2225	367	27	,	,	PUNCT
eurjchem-2225	367	28	distribution	distribution	NOUN
eurjchem-2225	367	29	,	,	PUNCT
eurjchem-2225	367	30	and	and	CCONJ
eurjchem-2225	367	31	reproduction	reproduction	NOUN
eurjchem-2225	367	32	in	in	ADP
eurjchem-2225	367	33	any	any	DET
eurjchem-2225	367	34	medium	medium	NOUN
eurjchem-2225	367	35	,	,	PUNCT
eurjchem-2225	367	36	provided	provide	VERB
eurjchem-2225	367	37	the	the	DET
eurjchem-2225	367	38	original	original	ADJ
eurjchem-2225	367	39	work	work	NOUN
eurjchem-2225	367	40	is	be	AUX
eurjchem-2225	367	41	properly	properly	ADV
eurjchem-2225	367	42	cited	cite	VERB
eurjchem-2225	367	43	without	without	ADP
eurjchem-2225	367	44	any	any	DET
eurjchem-2225	367	45	further	further	ADJ
eurjchem-2225	367	46	permission	permission	NOUN
eurjchem-2225	367	47	from	from	ADP
eurjchem-2225	367	48	atlanta	atlanta	PROPN
eurjchem-2225	367	49	publishing	publishing	PROPN
eurjchem-2225	367	50	house	house	PROPN
eurjchem-2225	367	51	llc	llc	PROPN
eurjchem-2225	367	52	(	(	PUNCT
eurjchem-2225	367	53	european	european	PROPN
eurjchem-2225	367	54	journal	journal	PROPN
eurjchem-2225	367	55	of	of	ADP
eurjchem-2225	367	56	chemistry	chemistry	NOUN
eurjchem-2225	367	57	)	)	PUNCT
eurjchem-2225	367	58	.	.	PUNCT
eurjchem-2225	368	1	no	no	DET
eurjchem-2225	368	2	use	use	NOUN
eurjchem-2225	368	3	,	,	PUNCT
eurjchem-2225	368	4	distribution	distribution	NOUN
eurjchem-2225	368	5	or	or	CCONJ
eurjchem-2225	368	6	reproduction	reproduction	NOUN
eurjchem-2225	368	7	is	be	AUX
eurjchem-2225	368	8	permitted	permit	VERB
eurjchem-2225	368	9	which	which	PRON
eurjchem-2225	368	10	does	do	AUX
eurjchem-2225	368	11	not	not	PART
eurjchem-2225	368	12	comply	comply	VERB
eurjchem-2225	368	13	with	with	ADP
eurjchem-2225	368	14	these	these	DET
eurjchem-2225	368	15	terms	term	NOUN
eurjchem-2225	368	16	.	.	PUNCT
eurjchem-2225	369	1	permissions	permission	NOUN
eurjchem-2225	369	2	for	for	ADP
eurjchem-2225	369	3	commercial	commercial	ADJ
eurjchem-2225	369	4	use	use	NOUN
eurjchem-2225	369	5	of	of	ADP
eurjchem-2225	369	6	this	this	DET
eurjchem-2225	369	7	work	work	NOUN
eurjchem-2225	369	8	beyond	beyond	ADP
eurjchem-2225	369	9	the	the	DET
eurjchem-2225	369	10	scope	scope	NOUN
eurjchem-2225	369	11	of	of	ADP
eurjchem-2225	369	12	the	the	DET
eurjchem-2225	369	13	license	license	NOUN
eurjchem-2225	369	14	(	(	PUNCT
eurjchem-2225	369	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2225	369	16	)	)	PUNCT
eurjchem-2225	369	17	are	be	AUX
eurjchem-2225	369	18	administered	administer	VERB
eurjchem-2225	369	19	by	by	ADP
eurjchem-2225	369	20	atlanta	atlanta	PROPN
eurjchem-2225	369	21	publishing	publishing	PROPN
eurjchem-2225	369	22	house	house	PROPN
eurjchem-2225	369	23	llc	llc	PROPN
eurjchem-2225	369	24	(	(	PUNCT
eurjchem-2225	369	25	european	european	PROPN
eurjchem-2225	369	26	journal	journal	PROPN
eurjchem-2225	369	27	of	of	ADP
eurjchem-2225	369	28	chemistry	chemistry	NOUN
eurjchem-2225	369	29	)	)	PUNCT
eurjchem-2225	369	30	.	.	PUNCT
eurjchem-2225	370	1	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2225	370	2	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-2225	370	3	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2225	370	4	1	1	NUM
eurjchem-2225	370	5	.	.	PUNCT
eurjchem-2225	370	6	introduction	introduction	NOUN
eurjchem-2225	370	7	2	2	NUM
eurjchem-2225	370	8	.	.	PUNCT
eurjchem-2225	370	9	experimental	experimental	ADJ
eurjchem-2225	370	10	2.1	2.1	NUM
eurjchem-2225	370	11	.	.	PUNCT
eurjchem-2225	370	12	synthesis	synthesis	NOUN
eurjchem-2225	370	13	2.2	2.2	NUM
eurjchem-2225	370	14	.	.	PUNCT
eurjchem-2225	371	1	x	x	X
eurjchem-2225	371	2	-	-	PUNCT
eurjchem-2225	371	3	ray	ray	NOUN
eurjchem-2225	371	4	structure	structure	NOUN
eurjchem-2225	371	5	determination	determination	NOUN
eurjchem-2225	371	6	2.3	2.3	NUM
eurjchem-2225	371	7	.	.	PUNCT
eurjchem-2225	372	1	computational	computational	ADJ
eurjchem-2225	372	2	methodology	methodology	NOUN
eurjchem-2225	372	3	3	3	NUM
eurjchem-2225	372	4	.	.	NOUN
eurjchem-2225	372	5	results	result	NOUN
eurjchem-2225	372	6	and	and	CCONJ
eurjchem-2225	372	7	discussion	discussion	NOUN
eurjchem-2225	372	8	3.1	3.1	NUM
eurjchem-2225	372	9	.	.	PUNCT
eurjchem-2225	373	1	structural	structural	ADJ
eurjchem-2225	373	2	and	and	CCONJ
eurjchem-2225	373	3	molecular	molecular	ADJ
eurjchem-2225	373	4	geometry	geometry	NOUN
eurjchem-2225	373	5	analysis	analysis	NOUN
eurjchem-2225	373	6	3.2	3.2	NUM
eurjchem-2225	373	7	.	.	PUNCT
eurjchem-2225	374	1	computational	computational	ADJ
eurjchem-2225	374	2	details	detail	NOUN
eurjchem-2225	374	3	3.2.1	3.2.1	NUM
eurjchem-2225	374	4	.	.	PUNCT
eurjchem-2225	375	1	molecular	molecular	ADJ
eurjchem-2225	375	2	electrostatic	electrostatic	ADJ
eurjchem-2225	375	3	potential	potential	NOUN
eurjchem-2225	375	4	and	and	CCONJ
eurjchem-2225	375	5	mulliken	mulliken	ADJ
eurjchem-2225	375	6	charge	charge	NOUN
eurjchem-2225	375	7	analysis	analysis	NOUN
eurjchem-2225	375	8	3.2.2	3.2.2	NUM
eurjchem-2225	375	9	.	.	PUNCT
eurjchem-2225	376	1	frontier	frontier	NOUN
eurjchem-2225	376	2	molecular	molecular	ADJ
eurjchem-2225	376	3	orbital	orbital	ADJ
eurjchem-2225	376	4	analysis	analysis	NOUN
eurjchem-2225	376	5	3.2.3	3.2.3	NUM
eurjchem-2225	376	6	.	.	PUNCT
eurjchem-2225	377	1	hirshfeld	hirshfeld	PROPN
eurjchem-2225	377	2	surface	surface	PROPN
eurjchem-2225	377	3	analysis	analysis	NOUN
eurjchem-2225	377	4	3.2.4	3.2.4	NUM
eurjchem-2225	377	5	.	.	PUNCT
eurjchem-2225	378	1	energy	energy	NOUN
eurjchem-2225	378	2	framework	framework	NOUN
eurjchem-2225	378	3	analysis	analysis	NOUN
eurjchem-2225	378	4	3.2.5	3.2.5	NUM
eurjchem-2225	378	5	.	.	PUNCT
eurjchem-2225	379	1	molecular	molecular	ADJ
eurjchem-2225	379	2	docking	docking	NOUN
eurjchem-2225	379	3	analysis	analysis	NOUN
eurjchem-2225	379	4	4	4	NUM
eurjchem-2225	379	5	.	.	PUNCT
eurjchem-2225	380	1	conclusions	conclusion	NOUN
eurjchem-2225	380	2	acknowledgements	acknowledgement	NOUN
eurjchem-2225	380	3	supporting	support	VERB
eurjchem-2225	380	4	information	information	NOUN
eurjchem-2225	380	5	disclosure	disclosure	NOUN
eurjchem-2225	380	6	statement	statement	NOUN
eurjchem-2225	380	7	credit	credit	NOUN
eurjchem-2225	380	8	authorship	authorship	NOUN
eurjchem-2225	380	9	contribution	contribution	NOUN
eurjchem-2225	380	10	statement	statement	NOUN
eurjchem-2225	380	11	orcid	orcid	NOUN
eurjchem-2225	380	12	and	and	CCONJ
eurjchem-2225	380	13	email	email	NOUN
eurjchem-2225	380	14	references	reference	NOUN
eurjchem-2225	380	15	printfield10	printfield10	PROPN
eurjchem-2225	380	16	:	:	PUNCT
eurjchem-2225	380	17	printfield11	printfield11	NOUN
eurjchem-2225	380	18	:	:	PUNCT
eurjchem-2225	380	19	printfield12	printfield12	PROPN
eurjchem-2225	380	20	:	:	PUNCT
eurjchem-2225	380	21	printfield13	printfield13	VERB
eurjchem-2225	380	22	:	:	PUNCT
eurjchem-2225	380	23	printfield14	printfield14	NOUN
eurjchem-2225	380	24	:	:	PUNCT
eurjchem-2225	380	25	printfield15	printfield15	NOUN
eurjchem-2225	380	26	:	:	PUNCT
eurjchem-2225	380	27	printfield16	printfield16	ADJ
eurjchem-2225	380	28	:	:	PUNCT
eurjchem-2225	380	29	printfield17	printfield17	NOUN
eurjchem-2225	380	30	:	:	PUNCT
eurjchem-2225	380	31	printfield18	printfield18	NOUN
eurjchem-2225	380	32	:	:	PUNCT
eurjchem-2225	380	33	printfield19	printfield19	NOUN
eurjchem-2225	380	34	:	:	PUNCT
eurjchem-2225	380	35	printfield20	printfield20	PROPN
eurjchem-2225	380	36	:	:	PUNCT
eurjchem-2225	380	37	printfield21	printfield21	ADJ
eurjchem-2225	380	38	:	:	PUNCT
eurjchem-2225	380	39	printfield22	printfield22	NOUN
eurjchem-2225	380	40	:	:	PUNCT
eurjchem-2225	380	41	printfield23	printfield23	NOUN
eurjchem-2225	380	42	:	:	PUNCT
eurjchem-2225	380	43	printfield24	printfield24	NOUN
eurjchem-2225	380	44	:	:	PUNCT
eurjchem-2225	380	45	printfield25	printfield25	NOUN
eurjchem-2225	380	46	:	:	PUNCT
eurjchem-2225	380	47	printfield26	printfield26	ADJ
eurjchem-2225	380	48	:	:	PUNCT
eurjchem-2225	380	49	printfield27	printfield27	NOUN
eurjchem-2225	380	50	:	:	PUNCT
eurjchem-2225	380	51	printfield28	printfield28	NOUN
eurjchem-2225	380	52	:	:	PUNCT
eurjchem-2225	380	53	printfield29	printfield29	ADV
eurjchem-2225	380	54	:	:	PUNCT