id	sid	tid	token	lemma	pos
iajs-3500	1	1	297	297	NUM
iajs-3500	1	2	©	©	ADP
iajs-3500	1	3	2024	2024	NUM
iajs-3500	1	4	the	the	DET
iajs-3500	1	5	author(s	author(s	NOUN
iajs-3500	1	6	)	)	PUNCT
iajs-3500	1	7	.	.	PUNCT
iajs-3500	2	1	published	publish	VERB
iajs-3500	2	2	by	by	ADP
iajs-3500	2	3	college	college	NOUN
iajs-3500	2	4	of	of	ADP
iajs-3500	2	5	education	education	NOUN
iajs-3500	2	6	for	for	ADP
iajs-3500	2	7	pure	pure	ADJ
iajs-3500	2	8	science	science	NOUN
iajs-3500	2	9	(	(	PUNCT
iajs-3500	2	10	ibn	ibn	PROPN
iajs-3500	2	11	al	al	PROPN
iajs-3500	2	12	-	-	PUNCT
iajs-3500	2	13	haitham	haitham	PROPN
iajs-3500	2	14	)	)	PUNCT
iajs-3500	2	15	,	,	PUNCT
iajs-3500	2	16	university	university	NOUN
iajs-3500	2	17	of	of	ADP
iajs-3500	2	18	baghdad	baghdad	PROPN
iajs-3500	2	19	.	.	PUNCT
iajs-3500	3	1	this	this	PRON
iajs-3500	3	2	is	be	AUX
iajs-3500	3	3	an	an	DET
iajs-3500	3	4	open	open	ADJ
iajs-3500	3	5	-	-	PUNCT
iajs-3500	3	6	access	access	NOUN
iajs-3500	3	7	article	article	NOUN
iajs-3500	3	8	distributed	distribute	VERB
iajs-3500	3	9	under	under	ADP
iajs-3500	3	10	the	the	DET
iajs-3500	3	11	terms	term	NOUN
iajs-3500	3	12	of	of	ADP
iajs-3500	3	13	the	the	DET
iajs-3500	3	14	creative	creative	ADJ
iajs-3500	3	15	commons	common	NOUN
iajs-3500	3	16	attribution	attribution	NOUN
iajs-3500	3	17	4.0	4.0	NUM
iajs-3500	3	18	international	international	ADJ
iajs-3500	3	19	license	license	NOUN
iajs-3500	3	20	ibn	ibn	PROPN
iajs-3500	3	21	al	al	PROPN
iajs-3500	3	22	-	-	PUNCT
iajs-3500	3	23	haitham	haitham	PROPN
iajs-3500	3	24	journal	journal	PROPN
iajs-3500	3	25	for	for	ADP
iajs-3500	3	26	pure	pure	ADJ
iajs-3500	3	27	and	and	CCONJ
iajs-3500	3	28	applied	applied	ADJ
iajs-3500	3	29	sciences	sciences	PROPN
iajs-3500	3	30	journal	journal	PROPN
iajs-3500	3	31	homepage	homepage	NOUN
iajs-3500	3	32	:	:	PUNCT
iajs-3500	3	33	jih.uobaghdad.edu.iq	jih.uobaghdad.edu.iq	NOUN
iajs-3500	3	34	pissn	pissn	ADJ
iajs-3500	3	35	:	:	PUNCT
iajs-3500	3	36	1609	1609	NUM
iajs-3500	3	37	-	-	SYM
iajs-3500	3	38	4042	4042	NUM
iajs-3500	3	39	,	,	PUNCT
iajs-3500	3	40	eissn	eissn	NOUN
iajs-3500	3	41	:	:	PUNCT
iajs-3500	3	42	2521	2521	NUM
iajs-3500	3	43	-	-	SYM
iajs-3500	3	44	3407	3407	NUM
iajs-3500	3	45	ihjpas	ihjpa	NOUN
iajs-3500	3	46	.	.	PUNCT
iajs-3500	4	1	2024	2024	NUM
iajs-3500	4	2	,	,	PUNCT
iajs-3500	4	3	37(4	37(4	X
iajs-3500	4	4	)	)	PUNCT
iajs-3500	4	5	dft	dft	NOUN
iajs-3500	4	6	calculation	calculation	NOUN
iajs-3500	4	7	and	and	CCONJ
iajs-3500	4	8	docking	dock	VERB
iajs-3500	4	9	affinity	affinity	NOUN
iajs-3500	4	10	evaluation	evaluation	NOUN
iajs-3500	4	11	of	of	ADP
iajs-3500	4	12	novel	novel	ADJ
iajs-3500	4	13	quinoline	quinoline	NOUN
iajs-3500	4	14	derivatives	derivative	NOUN
iajs-3500	4	15	as	as	ADP
iajs-3500	4	16	an	an	DET
iajs-3500	4	17	antibacterial	antibacterial	ADJ
iajs-3500	4	18	agent	agent	NOUN
iajs-3500	4	19	aya	aya	PROPN
iajs-3500	4	20	ali	ali	PROPN
iajs-3500	4	21	mohammed1	mohammed1	PROPN
iajs-3500	4	22	and	and	CCONJ
iajs-3500	4	23	ahlam	ahlam	PROPN
iajs-3500	4	24	mohammed	mohammed	PROPN
iajs-3500	4	25	farhan2	farhan2	PROPN
iajs-3500	4	26	,	,	PUNCT
iajs-3500	4	27	*	*	SYM
iajs-3500	4	28	1,2	1,2	NUM
iajs-3500	4	29	department	department	NOUN
iajs-3500	4	30	of	of	ADP
iajs-3500	4	31	chemistry	chemistry	NOUN
iajs-3500	4	32	,	,	PUNCT
iajs-3500	4	33	college	college	NOUN
iajs-3500	4	34	of	of	ADP
iajs-3500	4	35	science	science	NOUN
iajs-3500	4	36	for	for	ADP
iajs-3500	4	37	women	woman	NOUN
iajs-3500	4	38	,	,	PUNCT
iajs-3500	4	39	university	university	NOUN
iajs-3500	4	40	of	of	ADP
iajs-3500	4	41	baghdad	baghdad	PROPN
iajs-3500	4	42	,	,	PUNCT
iajs-3500	4	43	baghdad	baghdad	PROPN
iajs-3500	4	44	,	,	PUNCT
iajs-3500	4	45	iraq	iraq	PROPN
iajs-3500	4	46	.	.	PUNCT
iajs-3500	5	1	*	*	PUNCT
iajs-3500	5	2	corresponding	correspond	VERB
iajs-3500	5	3	author	author	NOUN
iajs-3500	5	4	.	.	PUNCT
iajs-3500	6	1	received	receive	VERB
iajs-3500	6	2	:	:	PUNCT
iajs-3500	6	3	19	19	NUM
iajs-3500	6	4	may	may	PROPN
iajs-3500	6	5	2023	2023	NUM
iajs-3500	6	6	accepted	accept	VERB
iajs-3500	6	7	:	:	PUNCT
iajs-3500	6	8	25	25	NUM
iajs-3500	6	9	june	june	PROPN
iajs-3500	6	10	2023	2023	NUM
iajs-3500	6	11	published	publish	VERB
iajs-3500	6	12	:	:	PUNCT
iajs-3500	6	13	20	20	NUM
iajs-3500	6	14	october	october	PROPN
iajs-3500	6	15	2024	2024	NUM
iajs-3500	6	16	doi.org/10.30526/37.4.3500	doi.org/10.30526/37.4.3500	NOUN
iajs-3500	6	17	abstract	abstract	NOUN
iajs-3500	6	18	the	the	DET
iajs-3500	6	19	frightening	frightening	ADJ
iajs-3500	6	20	growth	growth	NOUN
iajs-3500	6	21	of	of	ADP
iajs-3500	6	22	bacterial	bacterial	ADJ
iajs-3500	6	23	infections	infection	NOUN
iajs-3500	6	24	and	and	CCONJ
iajs-3500	6	25	their	their	PRON
iajs-3500	6	26	resistance	resistance	NOUN
iajs-3500	6	27	to	to	ADP
iajs-3500	6	28	most	most	ADJ
iajs-3500	6	29	first	first	ADJ
iajs-3500	6	30	-	-	PUNCT
iajs-3500	6	31	line	line	NOUN
iajs-3500	6	32	antibiotic	antibiotic	ADJ
iajs-3500	6	33	drugs	drug	NOUN
iajs-3500	6	34	have	have	AUX
iajs-3500	6	35	made	make	VERB
iajs-3500	6	36	antibacterial	antibacterial	ADJ
iajs-3500	6	37	therapy	therapy	NOUN
iajs-3500	6	38	challenging	challenging	ADJ
iajs-3500	6	39	.	.	PUNCT
iajs-3500	7	1	high	high	ADJ
iajs-3500	7	2	accuracy	accuracy	NOUN
iajs-3500	7	3	,	,	PUNCT
iajs-3500	7	4	reduced	reduce	VERB
iajs-3500	7	5	time	time	NOUN
iajs-3500	7	6	and	and	CCONJ
iajs-3500	7	7	effort	effort	NOUN
iajs-3500	7	8	,	,	PUNCT
iajs-3500	7	9	high	high	ADJ
iajs-3500	7	10	cost	cost	NOUN
iajs-3500	7	11	,	,	PUNCT
iajs-3500	7	12	and	and	CCONJ
iajs-3500	7	13	a	a	DET
iajs-3500	7	14	theoretical	theoretical	ADJ
iajs-3500	7	15	chemical	chemical	NOUN
iajs-3500	7	16	study	study	NOUN
iajs-3500	7	17	to	to	PART
iajs-3500	7	18	find	find	VERB
iajs-3500	7	19	alternative	alternative	ADJ
iajs-3500	7	20	treatments	treatment	NOUN
iajs-3500	7	21	are	be	AUX
iajs-3500	7	22	preferable	preferable	ADJ
iajs-3500	7	23	considerations	consideration	NOUN
iajs-3500	7	24	.	.	PUNCT
iajs-3500	8	1	chemical	chemical	NOUN
iajs-3500	8	2	programs	program	NOUN
iajs-3500	8	3	designed	design	VERB
iajs-3500	8	4	150	150	NUM
iajs-3500	8	5	fluoroquinolones	fluoroquinolone	NOUN
iajs-3500	8	6	in	in	ADP
iajs-3500	8	7	a	a	DET
iajs-3500	8	8	theoretical	theoretical	ADJ
iajs-3500	8	9	study	study	NOUN
iajs-3500	8	10	,	,	PUNCT
iajs-3500	8	11	and	and	CCONJ
iajs-3500	8	12	determined	determine	VERB
iajs-3500	8	13	the	the	DET
iajs-3500	8	14	top	top	ADJ
iajs-3500	8	15	five	five	NUM
iajs-3500	8	16	based	base	VERB
iajs-3500	8	17	on	on	ADP
iajs-3500	8	18	their	their	PRON
iajs-3500	8	19	optimal	optimal	ADJ
iajs-3500	8	20	binding	binding	ADJ
iajs-3500	8	21	affinity	affinity	NOUN
iajs-3500	8	22	.	.	PUNCT
iajs-3500	9	1	the	the	DET
iajs-3500	9	2	binding	bind	VERB
iajs-3500	9	3	affinity	affinity	NOUN
iajs-3500	9	4	(	(	PUNCT
iajs-3500	9	5	g	g	NOUN
iajs-3500	9	6	)	)	PUNCT
iajs-3500	9	7	was	be	AUX
iajs-3500	9	8	calculated	calculate	VERB
iajs-3500	9	9	in	in	ADP
iajs-3500	9	10	swiss	swiss	ADJ
iajs-3500	9	11	dock	dock	NOUN
iajs-3500	9	12	;	;	PUNCT
iajs-3500	9	13	a	a	DET
iajs-3500	9	14	more	more	ADV
iajs-3500	9	15	negative	negative	ADJ
iajs-3500	9	16	g	g	NOUN
iajs-3500	9	17	indicates	indicate	VERB
iajs-3500	9	18	a	a	DET
iajs-3500	9	19	more	more	ADV
iajs-3500	9	20	suitable	suitable	ADJ
iajs-3500	9	21	binding	binding	NOUN
iajs-3500	9	22	between	between	ADP
iajs-3500	9	23	the	the	DET
iajs-3500	9	24	compound	compound	NOUN
iajs-3500	9	25	and	and	CCONJ
iajs-3500	9	26	the	the	DET
iajs-3500	9	27	protein	protein	NOUN
iajs-3500	9	28	.	.	PUNCT
iajs-3500	10	1	this	this	DET
iajs-3500	10	2	study	study	NOUN
iajs-3500	10	3	selected	select	VERB
iajs-3500	10	4	the	the	DET
iajs-3500	10	5	top	top	ADJ
iajs-3500	10	6	five	five	NUM
iajs-3500	10	7	fluoroquinolones	fluoroquinolone	NOUN
iajs-3500	10	8	against	against	ADP
iajs-3500	10	9	each	each	DET
iajs-3500	10	10	protein	protein	NOUN
iajs-3500	10	11	.	.	PUNCT
iajs-3500	11	1	the	the	DET
iajs-3500	11	2	δg	δg	PROPN
iajs-3500	11	3	calculations	calculation	NOUN
iajs-3500	11	4	indicate	indicate	VERB
iajs-3500	11	5	compound	compound	NOUN
iajs-3500	11	6	b	b	PROPN
iajs-3500	11	7	has	have	VERB
iajs-3500	11	8	the	the	DET
iajs-3500	11	9	highest	high	ADJ
iajs-3500	11	10	inhibitory	inhibitory	ADJ
iajs-3500	11	11	activity	activity	NOUN
iajs-3500	11	12	against	against	ADP
iajs-3500	11	13	staphylococcus	staphylococcus	NOUN
iajs-3500	11	14	aureus	aureus	NOUN
iajs-3500	11	15	(	(	PUNCT
iajs-3500	11	16	δg=	δg=	PROPN
iajs-3500	11	17	-7.562	-7.562	PUNCT
iajs-3500	11	18	kcal	kcal	PROPN
iajs-3500	11	19	/	/	SYM
iajs-3500	11	20	mol	mol	NOUN
iajs-3500	11	21	)	)	PUNCT
iajs-3500	11	22	.	.	PUNCT
iajs-3500	12	1	compound	compound	NOUN
iajs-3500	12	2	c	c	PROPN
iajs-3500	12	3	has	have	VERB
iajs-3500	12	4	the	the	DET
iajs-3500	12	5	strongest	strong	ADJ
iajs-3500	12	6	inhibitory	inhibitory	ADJ
iajs-3500	12	7	activity	activity	NOUN
iajs-3500	12	8	against	against	ADP
iajs-3500	12	9	e.	e.	PROPN
iajs-3500	12	10	coli	coli	PROPN
iajs-3500	12	11	(	(	PUNCT
iajs-3500	12	12	δg=	δg=	NOUN
iajs-3500	12	13	-8.562	-8.562	PROPN
iajs-3500	12	14	kcal	kcal	PROPN
iajs-3500	12	15	/	/	SYM
iajs-3500	12	16	mol	mol	NOUN
iajs-3500	12	17	)	)	PUNCT
iajs-3500	12	18	because	because	SCONJ
iajs-3500	12	19	it	it	PRON
iajs-3500	12	20	interacts	interact	VERB
iajs-3500	12	21	with	with	ADP
iajs-3500	12	22	the	the	DET
iajs-3500	12	23	gyrase	gyrase	NOUN
iajs-3500	12	24	b	b	NOUN
iajs-3500	12	25	protein	protein	NOUN
iajs-3500	12	26	.	.	PUNCT
iajs-3500	13	1	compound	compound	VERB
iajs-3500	13	2	a	a	PRON
iajs-3500	13	3	has	have	VERB
iajs-3500	13	4	the	the	DET
iajs-3500	13	5	strongest	strong	ADJ
iajs-3500	13	6	inhibitory	inhibitory	ADJ
iajs-3500	13	7	activity	activity	NOUN
iajs-3500	13	8	against	against	ADP
iajs-3500	13	9	streptococcus	streptococcus	NOUN
iajs-3500	13	10	pyogenes	pyogene	NOUN
iajs-3500	13	11	(	(	PUNCT
iajs-3500	13	12	δg=	δg=	NOUN
iajs-3500	13	13	-6.762	-6.762	PUNCT
iajs-3500	13	14	kcal	kcal	NOUN
iajs-3500	13	15	/	/	SYM
iajs-3500	13	16	mol	mol	NOUN
iajs-3500	13	17	)	)	PUNCT
iajs-3500	13	18	because	because	SCONJ
iajs-3500	13	19	it	it	PRON
iajs-3500	13	20	interacts	interact	VERB
iajs-3500	13	21	with	with	ADP
iajs-3500	13	22	the	the	DET
iajs-3500	13	23	cysteine	cysteine	NOUN
iajs-3500	13	24	protease	protease	NOUN
iajs-3500	13	25	spe	spe	PROPN
iajs-3500	13	26	b.	b.	PROPN
iajs-3500	13	27	compound	compound	PROPN
iajs-3500	13	28	d	d	PROPN
iajs-3500	13	29	has	have	VERB
iajs-3500	13	30	the	the	DET
iajs-3500	13	31	strongest	strong	ADJ
iajs-3500	13	32	inhibitory	inhibitory	ADJ
iajs-3500	13	33	activity	activity	NOUN
iajs-3500	13	34	against	against	ADP
iajs-3500	13	35	klebsiella	klebsiella	NOUN
iajs-3500	13	36	pneumoniae	pneumoniae	NOUN
iajs-3500	13	37	(	(	PUNCT
iajs-3500	13	38	δg=	δg=	NOUN
iajs-3500	13	39	-7.524	-7.524	PROPN
iajs-3500	13	40	kcal	kcal	PROPN
iajs-3500	13	41	/	/	SYM
iajs-3500	13	42	mol	mol	NOUN
iajs-3500	13	43	)	)	PUNCT
iajs-3500	13	44	because	because	SCONJ
iajs-3500	13	45	it	it	PRON
iajs-3500	13	46	interacts	interact	VERB
iajs-3500	13	47	with	with	ADP
iajs-3500	13	48	the	the	DET
iajs-3500	13	49	ndm-1	ndm-1	NUM
iajs-3500	13	50	protein	protein	NOUN
iajs-3500	13	51	(	(	PUNCT
iajs-3500	13	52	δg=	δg=	X
iajs-3500	13	53	-6.999	-6.999	X
iajs-3500	13	54	kcal	kcal	PROPN
iajs-3500	13	55	/	/	SYM
iajs-3500	13	56	mol	mol	NOUN
iajs-3500	13	57	)	)	PUNCT
iajs-3500	13	58	through	through	ADP
iajs-3500	13	59	their	their	PRON
iajs-3500	13	60	interaction	interaction	NOUN
iajs-3500	13	61	with	with	ADP
iajs-3500	13	62	the	the	DET
iajs-3500	13	63	azobenzene	azobenzene	NOUN
iajs-3500	13	64	reductase	reductase	NOUN
iajs-3500	13	65	protein	protein	NOUN
iajs-3500	13	66	.	.	PUNCT
iajs-3500	14	1	the	the	DET
iajs-3500	14	2	homo	homo	NOUN
iajs-3500	14	3	-	-	PUNCT
iajs-3500	14	4	lumo	lumo	NOUN
iajs-3500	14	5	energy	energy	NOUN
iajs-3500	14	6	gaps	gap	NOUN
iajs-3500	14	7	of	of	ADP
iajs-3500	14	8	compounds	compound	NOUN
iajs-3500	14	9	(	(	PUNCT
iajs-3500	14	10	a	a	DET
iajs-3500	14	11	-	-	PUNCT
iajs-3500	14	12	e	e	NOUN
iajs-3500	14	13	)	)	PUNCT
iajs-3500	14	14	were	be	AUX
iajs-3500	14	15	theoretically	theoretically	ADV
iajs-3500	14	16	estimated	estimate	VERB
iajs-3500	14	17	at	at	ADP
iajs-3500	14	18	b3lyp	b3lyp	NUM
iajs-3500	14	19	in	in	ADP
iajs-3500	14	20	conjunction	conjunction	NOUN
iajs-3500	14	21	with	with	ADP
iajs-3500	14	22	the	the	DET
iajs-3500	14	23	base	base	NOUN
iajs-3500	14	24	6	6	NUM
iajs-3500	14	25	-	-	SYM
iajs-3500	14	26	311	311	NUM
iajs-3500	14	27	g	g	NOUN
iajs-3500	14	28	(	(	PUNCT
iajs-3500	14	29	d	d	PROPN
iajs-3500	14	30	,	,	PUNCT
iajs-3500	14	31	p	p	NOUN
iajs-3500	14	32	)	)	PUNCT
iajs-3500	14	33	using	use	VERB
iajs-3500	14	34	dft	dft	NOUN
iajs-3500	14	35	-	-	PUNCT
iajs-3500	14	36	based	base	VERB
iajs-3500	14	37	structural	structural	ADJ
iajs-3500	14	38	optimization	optimization	NOUN
iajs-3500	14	39	.	.	PUNCT
iajs-3500	15	1	compound	compound	NOUN
iajs-3500	15	2	e	e	PROPN
iajs-3500	15	3	(	(	PUNCT
iajs-3500	15	4	∆e	∆e	PROPN
iajs-3500	15	5	gap=	gap=	PROPN
iajs-3500	15	6	0.130	0.130	NUM
iajs-3500	15	7	ev	ev	PRON
iajs-3500	15	8	)	)	PUNCT
iajs-3500	15	9	is	be	AUX
iajs-3500	15	10	the	the	DET
iajs-3500	15	11	one	one	NUM
iajs-3500	15	12	with	with	ADP
iajs-3500	15	13	the	the	DET
iajs-3500	15	14	lowest	low	ADJ
iajs-3500	15	15	energy	energy	NOUN
iajs-3500	15	16	gap	gap	NOUN
iajs-3500	15	17	.	.	PUNCT
iajs-3500	16	1	compound	compound	NOUN
iajs-3500	16	2	c	c	PROPN
iajs-3500	16	3	(	(	PUNCT
iajs-3500	16	4	∆e	∆e	PROPN
iajs-3500	16	5	gap=	gap=	PROPN
iajs-3500	16	6	0.1609	0.1609	NUM
iajs-3500	16	7	ev	ev	PRON
iajs-3500	16	8	)	)	PUNCT
iajs-3500	16	9	is	be	AUX
iajs-3500	16	10	the	the	DET
iajs-3500	16	11	one	one	NOUN
iajs-3500	16	12	that	that	PRON
iajs-3500	16	13	has	have	VERB
iajs-3500	16	14	the	the	DET
iajs-3500	16	15	largest	large	ADJ
iajs-3500	16	16	energy	energy	NOUN
iajs-3500	16	17	gap	gap	NOUN
iajs-3500	16	18	.	.	PUNCT
iajs-3500	17	1	keywords	keyword	NOUN
iajs-3500	17	2	:	:	PUNCT
iajs-3500	17	3	antibacterial	antibacterial	ADJ
iajs-3500	17	4	,	,	PUNCT
iajs-3500	17	5	functional	functional	ADJ
iajs-3500	17	6	theory	theory	NOUN
iajs-3500	17	7	,	,	PUNCT
iajs-3500	17	8	homo	homo	NOUN
iajs-3500	17	9	-	-	PUNCT
iajs-3500	17	10	lumo	lumo	NOUN
iajs-3500	17	11	energy	energy	NOUN
iajs-3500	17	12	gaps	gap	NOUN
iajs-3500	17	13	,	,	PUNCT
iajs-3500	17	14	molecular	molecular	ADJ
iajs-3500	17	15	docking	docking	NOUN
iajs-3500	17	16	,	,	PUNCT
iajs-3500	17	17	quinoline	quinoline	NOUN
iajs-3500	17	18	.	.	PUNCT
iajs-3500	18	1	1	1	X
iajs-3500	18	2	.	.	X
iajs-3500	18	3	introduction	introduction	NOUN
iajs-3500	18	4	bacterial	bacterial	ADJ
iajs-3500	18	5	infections	infection	NOUN
iajs-3500	18	6	have	have	VERB
iajs-3500	18	7	a	a	DET
iajs-3500	18	8	higher	high	ADJ
iajs-3500	18	9	rate	rate	NOUN
iajs-3500	18	10	of	of	ADP
iajs-3500	18	11	morbidity	morbidity	NOUN
iajs-3500	18	12	and	and	CCONJ
iajs-3500	18	13	mortality	mortality	NOUN
iajs-3500	18	14	,	,	PUNCT
iajs-3500	18	15	affecting	affect	VERB
iajs-3500	18	16	millions	million	NOUN
iajs-3500	18	17	of	of	ADP
iajs-3500	18	18	individuals	individual	NOUN
iajs-3500	18	19	as	as	ADP
iajs-3500	18	20	one	one	NUM
iajs-3500	18	21	of	of	ADP
iajs-3500	18	22	the	the	DET
iajs-3500	18	23	most	most	ADV
iajs-3500	18	24	common	common	ADJ
iajs-3500	18	25	causes	cause	NOUN
iajs-3500	18	26	of	of	ADP
iajs-3500	18	27	chronic	chronic	ADJ
iajs-3500	18	28	diseases	disease	NOUN
iajs-3500	18	29	.	.	PUNCT
iajs-3500	19	1	any	any	DET
iajs-3500	19	2	bacterial	bacterial	ADJ
iajs-3500	19	3	infection	infection	NOUN
iajs-3500	19	4	appears	appear	VERB
iajs-3500	19	5	to	to	PART
iajs-3500	19	6	be	be	AUX
iajs-3500	19	7	a	a	DET
iajs-3500	19	8	significant	significant	ADJ
iajs-3500	19	9	danger	danger	NOUN
iajs-3500	19	10	on	on	ADP
iajs-3500	19	11	a	a	DET
iajs-3500	19	12	global	global	ADJ
iajs-3500	19	13	scale	scale	NOUN
iajs-3500	19	14	[	[	X
iajs-3500	19	15	1	1	NUM
iajs-3500	19	16	]	]	PUNCT
iajs-3500	19	17	.	.	PUNCT
iajs-3500	20	1	various	various	ADJ
iajs-3500	20	2	bacterial	bacterial	ADJ
iajs-3500	20	3	strains	strain	NOUN
iajs-3500	20	4	have	have	AUX
iajs-3500	20	5	infected	infect	VERB
iajs-3500	20	6	one	one	NUM
iajs-3500	20	7	-	-	PUNCT
iajs-3500	20	8	third	third	NOUN
iajs-3500	20	9	of	of	ADP
iajs-3500	20	10	the	the	DET
iajs-3500	20	11	world	world	NOUN
iajs-3500	20	12	's	's	PART
iajs-3500	20	13	population	population	NOUN
iajs-3500	21	1	[	[	X
iajs-3500	21	2	2	2	NUM
iajs-3500	21	3	]	]	PUNCT
iajs-3500	21	4	.	.	PUNCT
iajs-3500	22	1	even	even	ADV
iajs-3500	22	2	though	though	SCONJ
iajs-3500	22	3	it	it	PRON
iajs-3500	22	4	is	be	AUX
iajs-3500	22	5	the	the	DET
iajs-3500	22	6	21st	21st	ADJ
iajs-3500	22	7	century	century	NOUN
iajs-3500	22	8	,	,	PUNCT
iajs-3500	22	9	a	a	DET
iajs-3500	22	10	bacterium	bacterium	NOUN
iajs-3500	22	11	still	still	ADV
iajs-3500	22	12	poses	pose	VERB
iajs-3500	22	13	a	a	DET
iajs-3500	22	14	severe	severe	ADJ
iajs-3500	22	15	threat	threat	NOUN
iajs-3500	22	16	to	to	ADP
iajs-3500	22	17	human	human	ADJ
iajs-3500	22	18	health	health	NOUN
iajs-3500	22	19	,	,	PUNCT
iajs-3500	22	20	necessitating	necessitate	VERB
iajs-3500	22	21	urgent	urgent	ADJ
iajs-3500	22	22	research	research	NOUN
iajs-3500	22	23	to	to	PART
iajs-3500	22	24	develop	develop	VERB
iajs-3500	22	25	chemicals	chemical	NOUN
iajs-3500	22	26	with	with	ADP
iajs-3500	22	27	superior	superior	ADJ
iajs-3500	22	28	antibacterial	antibacterial	ADJ
iajs-3500	22	29	properties	property	NOUN
iajs-3500	22	30	and	and	CCONJ
iajs-3500	22	31	broad	broad	ADJ
iajs-3500	22	32	-	-	PUNCT
iajs-3500	22	33	spectrum	spectrum	NOUN
iajs-3500	22	34	activities	activity	NOUN
iajs-3500	22	35	.	.	PUNCT
iajs-3500	23	1	therefore	therefore	ADV
iajs-3500	23	2	,	,	PUNCT
iajs-3500	23	3	it	it	PRON
iajs-3500	23	4	is	be	AUX
iajs-3500	23	5	crucial	crucial	ADJ
iajs-3500	23	6	to	to	PART
iajs-3500	23	7	develop	develop	VERB
iajs-3500	23	8	new	new	ADJ
iajs-3500	23	9	https://creativecommons.org/licenses/by/4.0/	https://creativecommons.org/licenses/by/4.0/	PROPN
iajs-3500	23	10	https://creativecommons.org/licenses/by/4.0/	https://creativecommons.org/licenses/by/4.0/	PROPN
iajs-3500	23	11	https://orcid.org/0009-0006-6612-2897	https://orcid.org/0009-0006-6612-2897	PROPN
iajs-3500	23	12	mailto:aya.ali8198@gmail.com	mailto:aya.ali8198@gmail.com	PROPN
iajs-3500	23	13	https://orcid.org/0000-0002-7700-5657	https://orcid.org/0000-0002-7700-5657	PROPN
iajs-3500	23	14	mailto:af8832@gmail.com	mailto:af8832@gmail.com	PROPN
iajs-3500	23	15	ihjpas	ihjpas	PROPN
iajs-3500	23	16	.	.	PUNCT
iajs-3500	24	1	2024	2024	NUM
iajs-3500	24	2	,	,	PUNCT
iajs-3500	24	3	37(4	37(4	NOUN
iajs-3500	24	4	)	)	PUNCT
iajs-3500	24	5	298	298	NUM
iajs-3500	24	6	pharmaceuticals	pharmaceutical	NOUN
iajs-3500	24	7	that	that	PRON
iajs-3500	24	8	can	can	AUX
iajs-3500	24	9	treat	treat	VERB
iajs-3500	24	10	diseases	disease	NOUN
iajs-3500	24	11	and	and	CCONJ
iajs-3500	24	12	inflammation	inflammation	NOUN
iajs-3500	24	13	while	while	SCONJ
iajs-3500	24	14	having	having	AUX
iajs-3500	24	15	reduced	reduce	VERB
iajs-3500	24	16	adverse	adverse	ADJ
iajs-3500	24	17	effects	effect	NOUN
iajs-3500	24	18	on	on	ADP
iajs-3500	24	19	patients	patient	NOUN
iajs-3500	24	20	[	[	X
iajs-3500	24	21	3	3	NUM
iajs-3500	24	22	]	]	PUNCT
iajs-3500	24	23	.	.	PUNCT
iajs-3500	25	1	recently	recently	ADV
iajs-3500	25	2	,	,	PUNCT
iajs-3500	25	3	quinoline	quinoline	ADJ
iajs-3500	25	4	heterocyclic	heterocyclic	ADJ
iajs-3500	25	5	chemistry	chemistry	NOUN
iajs-3500	25	6	has	have	AUX
iajs-3500	25	7	gained	gain	VERB
iajs-3500	25	8	attention	attention	NOUN
iajs-3500	25	9	in	in	ADP
iajs-3500	25	10	terms	term	NOUN
iajs-3500	25	11	of	of	ADP
iajs-3500	25	12	biological	biological	ADJ
iajs-3500	25	13	and	and	CCONJ
iajs-3500	25	14	pharmacological	pharmacological	ADJ
iajs-3500	25	15	effects	effect	NOUN
iajs-3500	25	16	.	.	PUNCT
iajs-3500	26	1	this	this	DET
iajs-3500	26	2	system	system	NOUN
iajs-3500	26	3	has	have	AUX
iajs-3500	26	4	proven	prove	VERB
iajs-3500	26	5	to	to	PART
iajs-3500	26	6	be	be	AUX
iajs-3500	26	7	an	an	DET
iajs-3500	26	8	excellent	excellent	ADJ
iajs-3500	26	9	scaffold	scaffold	NOUN
iajs-3500	26	10	for	for	ADP
iajs-3500	26	11	organic	organic	ADJ
iajs-3500	26	12	and	and	CCONJ
iajs-3500	26	13	pharmaceutical	pharmaceutical	NOUN
iajs-3500	26	14	chemists	chemist	NOUN
iajs-3500	26	15	.	.	PUNCT
iajs-3500	27	1	on	on	ADP
iajs-3500	27	2	the	the	DET
iajs-3500	27	3	other	other	ADJ
iajs-3500	27	4	hand	hand	NOUN
iajs-3500	27	5	,	,	PUNCT
iajs-3500	27	6	researchers	researcher	NOUN
iajs-3500	27	7	have	have	AUX
iajs-3500	27	8	extensively	extensively	ADV
iajs-3500	27	9	explored	explore	VERB
iajs-3500	27	10	quinoline	quinoline	NOUN
iajs-3500	27	11	derivatives	derivative	NOUN
iajs-3500	27	12	as	as	ADP
iajs-3500	27	13	bioactive	bioactive	ADJ
iajs-3500	27	14	chemicals	chemical	NOUN
iajs-3500	27	15	[	[	X
iajs-3500	27	16	4	4	NUM
iajs-3500	27	17	]	]	PUNCT
iajs-3500	27	18	.	.	PUNCT
iajs-3500	28	1	quinoline	quinoline	NOUN
iajs-3500	28	2	and	and	CCONJ
iajs-3500	28	3	its	its	PRON
iajs-3500	28	4	derivatives	derivative	NOUN
iajs-3500	28	5	have	have	VERB
iajs-3500	28	6	considerable	considerable	ADJ
iajs-3500	28	7	applications	application	NOUN
iajs-3500	28	8	in	in	ADP
iajs-3500	28	9	medicine	medicine	NOUN
iajs-3500	28	10	and	and	CCONJ
iajs-3500	28	11	organic	organic	ADJ
iajs-3500	28	12	chemistry	chemistry	NOUN
iajs-3500	28	13	.	.	PUNCT
iajs-3500	29	1	these	these	DET
iajs-3500	29	2	compounds	compound	NOUN
iajs-3500	29	3	are	be	AUX
iajs-3500	29	4	effective	effective	ADJ
iajs-3500	29	5	against	against	ADP
iajs-3500	29	6	malaria	malaria	NOUN
iajs-3500	29	7	[	[	X
iajs-3500	29	8	5	5	NUM
iajs-3500	29	9	,	,	PUNCT
iajs-3500	29	10	6	6	NUM
iajs-3500	29	11	]	]	PUNCT
iajs-3500	29	12	,	,	PUNCT
iajs-3500	29	13	cancer	cancer	NOUN
iajs-3500	29	14	[	[	X
iajs-3500	29	15	7	7	NUM
iajs-3500	29	16	,	,	PUNCT
iajs-3500	29	17	8	8	NUM
iajs-3500	29	18	]	]	PUNCT
iajs-3500	29	19	,	,	PUNCT
iajs-3500	29	20	bacteria	bacteria	NOUN
iajs-3500	29	21	[	[	X
iajs-3500	29	22	9	9	NUM
iajs-3500	29	23	,	,	PUNCT
iajs-3500	29	24	10	10	NUM
iajs-3500	29	25	]	]	PUNCT
iajs-3500	29	26	,	,	PUNCT
iajs-3500	29	27	fungi	fungi	VERB
iajs-3500	29	28	[	[	PUNCT
iajs-3500	29	29	11	11	NUM
iajs-3500	29	30	-	-	SYM
iajs-3500	29	31	13	13	NUM
iajs-3500	29	32	]	]	PUNCT
iajs-3500	29	33	,	,	PUNCT
iajs-3500	29	34	viruses	virus	NOUN
iajs-3500	29	35	[	[	X
iajs-3500	29	36	14	14	NUM
iajs-3500	29	37	]	]	PUNCT
iajs-3500	29	38	,	,	PUNCT
iajs-3500	29	39	inflammatory	inflammatory	ADJ
iajs-3500	29	40	conditions	condition	NOUN
iajs-3500	29	41	[	[	X
iajs-3500	29	42	15	15	NUM
iajs-3500	29	43	]	]	PUNCT
iajs-3500	29	44	,	,	PUNCT
iajs-3500	29	45	tumors	tumor	NOUN
iajs-3500	30	1	[	[	X
iajs-3500	30	2	16	16	NUM
iajs-3500	30	3	]	]	PUNCT
iajs-3500	30	4	,	,	PUNCT
iajs-3500	30	5	cancer	cancer	NOUN
iajs-3500	30	6	cells	cell	NOUN
iajs-3500	30	7	[	[	X
iajs-3500	30	8	17	17	NUM
iajs-3500	30	9	]	]	PUNCT
iajs-3500	30	10	,	,	PUNCT
iajs-3500	30	11	and	and	CCONJ
iajs-3500	30	12	tuberculosis	tuberculosis	NOUN
iajs-3500	30	13	[	[	X
iajs-3500	30	14	18	18	NUM
iajs-3500	30	15	]	]	SYM
iajs-3500	30	16	.	.	PUNCT
iajs-3500	31	1	quinoline	quinoline	NOUN
iajs-3500	31	2	,	,	PUNCT
iajs-3500	31	3	also	also	ADV
iajs-3500	31	4	known	know	VERB
iajs-3500	31	5	as	as	ADP
iajs-3500	31	6	1	1	NUM
iajs-3500	31	7	-	-	PUNCT
iajs-3500	31	8	aza	aza	NOUN
iajs-3500	31	9	-	-	PUNCT
iajs-3500	31	10	napthalene	napthalene	NOUN
iajs-3500	31	11	or	or	CCONJ
iajs-3500	31	12	benzo[b]pyridine	benzo[b]pyridine	NOUN
iajs-3500	31	13	,	,	PUNCT
iajs-3500	31	14	is	be	AUX
iajs-3500	31	15	a	a	DET
iajs-3500	31	16	heterocyclic	heterocyclic	ADJ
iajs-3500	31	17	aromatic	aromatic	ADJ
iajs-3500	31	18	chemical	chemical	NOUN
iajs-3500	31	19	that	that	PRON
iajs-3500	31	20	contains	contain	VERB
iajs-3500	31	21	nitrogen	nitrogen	NOUN
iajs-3500	31	22	.	.	PUNCT
iajs-3500	32	1	its	its	PRON
iajs-3500	32	2	molecular	molecular	ADJ
iajs-3500	32	3	weight	weight	NOUN
iajs-3500	32	4	is	be	AUX
iajs-3500	32	5	129.16	129.16	NUM
iajs-3500	32	6	,	,	PUNCT
iajs-3500	32	7	and	and	CCONJ
iajs-3500	32	8	its	its	PRON
iajs-3500	32	9	chemical	chemical	NOUN
iajs-3500	32	10	formula	formula	NOUN
iajs-3500	32	11	is	be	AUX
iajs-3500	32	12	c9h7n	c9h7n	NOUN
iajs-3500	32	13	.	.	PUNCT
iajs-3500	33	1	the	the	DET
iajs-3500	33	2	log	log	NOUN
iajs-3500	33	3	p	p	NOUN
iajs-3500	33	4	value	value	NOUN
iajs-3500	33	5	is	be	AUX
iajs-3500	33	6	2.04	2.04	NUM
iajs-3500	33	7	.	.	PUNCT
iajs-3500	34	1	the	the	DET
iajs-3500	34	2	log	log	NOUN
iajs-3500	34	3	p	p	PROPN
iajs-3500	34	4	means	mean	VERB
iajs-3500	34	5	the	the	DET
iajs-3500	34	6	partition	partition	NOUN
iajs-3500	34	7	coefficient	coefficient	NOUN
iajs-3500	34	8	,	,	PUNCT
iajs-3500	34	9	also	also	ADV
iajs-3500	34	10	known	know	VERB
iajs-3500	34	11	as	as	ADP
iajs-3500	34	12	p	p	PROPN
iajs-3500	34	13	,	,	PUNCT
iajs-3500	34	14	is	be	AUX
iajs-3500	34	15	defined	define	VERB
iajs-3500	34	16	as	as	ADP
iajs-3500	34	17	the	the	DET
iajs-3500	34	18	ratio	ratio	NOUN
iajs-3500	34	19	of	of	ADP
iajs-3500	34	20	solute	solute	ADJ
iajs-3500	34	21	concentrations	concentration	NOUN
iajs-3500	34	22	between	between	ADP
iajs-3500	34	23	two	two	NUM
iajs-3500	34	24	solvents	solvent	NOUN
iajs-3500	34	25	in	in	ADP
iajs-3500	34	26	a	a	DET
iajs-3500	34	27	two	two	NUM
iajs-3500	34	28	-	-	PUNCT
iajs-3500	34	29	phase	phase	NOUN
iajs-3500	34	30	liquid	liquid	ADJ
iajs-3500	34	31	phase	phase	NOUN
iajs-3500	34	32	.	.	PUNCT
iajs-3500	35	1	when	when	SCONJ
iajs-3500	35	2	one	one	NUM
iajs-3500	35	3	solvent	solvent	NOUN
iajs-3500	35	4	is	be	AUX
iajs-3500	35	5	water	water	NOUN
iajs-3500	35	6	and	and	CCONJ
iajs-3500	35	7	the	the	DET
iajs-3500	35	8	other	other	ADJ
iajs-3500	35	9	is	be	AUX
iajs-3500	35	10	a	a	DET
iajs-3500	35	11	non	non	ADJ
iajs-3500	35	12	-	-	ADJ
iajs-3500	35	13	polar	polar	ADJ
iajs-3500	35	14	solvent	solvent	NOUN
iajs-3500	35	15	,	,	PUNCT
iajs-3500	35	16	the	the	DET
iajs-3500	35	17	log	log	NOUN
iajs-3500	35	18	p	p	NOUN
iajs-3500	35	19	value	value	NOUN
iajs-3500	35	20	indicates	indicate	VERB
iajs-3500	35	21	whether	whether	SCONJ
iajs-3500	35	22	the	the	DET
iajs-3500	35	23	solvent	solvent	NOUN
iajs-3500	35	24	is	be	AUX
iajs-3500	35	25	lipophilic	lipophilic	ADJ
iajs-3500	35	26	or	or	CCONJ
iajs-3500	35	27	hydrophobic	hydrophobic	NOUN
iajs-3500	35	28	,	,	PUNCT
iajs-3500	35	29	with	with	ADP
iajs-3500	35	30	an	an	DET
iajs-3500	35	31	acidic	acidic	ADJ
iajs-3500	35	32	pkb	pkb	NOUN
iajs-3500	35	33	of	of	ADP
iajs-3500	35	34	4.85	4.85	NUM
iajs-3500	35	35	and	and	CCONJ
iajs-3500	35	36	a	a	DET
iajs-3500	35	37	basic	basic	ADJ
iajs-3500	35	38	pka	pka	NOUN
iajs-3500	35	39	of	of	ADP
iajs-3500	35	40	9.5	9.5	NUM
iajs-3500	35	41	.	.	PUNCT
iajs-3500	36	1	the	the	DET
iajs-3500	36	2	quinoline	quinoline	NOUN
iajs-3500	36	3	serves	serve	VERB
iajs-3500	36	4	as	as	ADP
iajs-3500	36	5	a	a	DET
iajs-3500	36	6	weak	weak	ADJ
iajs-3500	36	7	tertiary	tertiary	ADJ
iajs-3500	36	8	base	base	NOUN
iajs-3500	36	9	[	[	X
iajs-3500	36	10	19	19	NUM
iajs-3500	36	11	,	,	PUNCT
iajs-3500	36	12	20	20	NUM
iajs-3500	36	13	]	]	PUNCT
iajs-3500	36	14	.	.	PUNCT
iajs-3500	37	1	figure	figure	NOUN
iajs-3500	37	2	1	1	NUM
iajs-3500	37	3	shows	show	VERB
iajs-3500	37	4	the	the	DET
iajs-3500	37	5	quinoline	quinoline	NOUN
iajs-3500	37	6	structure	structure	NOUN
iajs-3500	37	7	.	.	PUNCT
iajs-3500	38	1	figure	figure	NOUN
iajs-3500	38	2	1	1	NUM
iajs-3500	38	3	.	.	PUNCT
iajs-3500	38	4	quinoline	quinoline	ADJ
iajs-3500	38	5	structure	structure	NOUN
iajs-3500	39	1	[	[	X
iajs-3500	39	2	20	20	NUM
iajs-3500	39	3	]	]	PUNCT
iajs-3500	39	4	.	.	PUNCT
iajs-3500	40	1	a	a	DET
iajs-3500	40	2	computational	computational	ADJ
iajs-3500	40	3	method	method	NOUN
iajs-3500	40	4	plays	play	VERB
iajs-3500	40	5	a	a	DET
iajs-3500	40	6	significant	significant	ADJ
iajs-3500	40	7	role	role	NOUN
iajs-3500	40	8	in	in	ADP
iajs-3500	40	9	drug	drug	NOUN
iajs-3500	40	10	development	development	NOUN
iajs-3500	40	11	by	by	ADP
iajs-3500	40	12	reducing	reduce	VERB
iajs-3500	40	13	the	the	DET
iajs-3500	40	14	time	time	NOUN
iajs-3500	40	15	and	and	CCONJ
iajs-3500	40	16	money	money	NOUN
iajs-3500	40	17	needed	need	VERB
iajs-3500	40	18	in	in	ADP
iajs-3500	40	19	the	the	DET
iajs-3500	40	20	drug	drug	NOUN
iajs-3500	40	21	design	design	NOUN
iajs-3500	40	22	process	process	NOUN
iajs-3500	40	23	.	.	PUNCT
iajs-3500	41	1	when	when	SCONJ
iajs-3500	41	2	designing	design	VERB
iajs-3500	41	3	novel	novel	NOUN
iajs-3500	41	4	drugs	drug	NOUN
iajs-3500	41	5	,	,	PUNCT
iajs-3500	41	6	using	use	VERB
iajs-3500	41	7	chemical	chemical	NOUN
iajs-3500	41	8	and	and	CCONJ
iajs-3500	41	9	biological	biological	ADJ
iajs-3500	41	10	information	information	NOUN
iajs-3500	41	11	ligands	ligand	NOUN
iajs-3500	41	12	and/or	and/or	CCONJ
iajs-3500	41	13	targets	target	NOUN
iajs-3500	41	14	to	to	PART
iajs-3500	41	15	filter	filter	VERB
iajs-3500	41	16	out	out	ADP
iajs-3500	41	17	molecules	molecule	NOUN
iajs-3500	41	18	with	with	ADP
iajs-3500	41	19	undesirable	undesirable	ADJ
iajs-3500	41	20	qualities	quality	NOUN
iajs-3500	41	21	[	[	X
iajs-3500	41	22	21	21	NUM
iajs-3500	41	23	]	]	PUNCT
iajs-3500	41	24	is	be	AUX
iajs-3500	41	25	an	an	DET
iajs-3500	41	26	effective	effective	ADJ
iajs-3500	41	27	filter	filter	NOUN
iajs-3500	41	28	-	-	PUNCT
iajs-3500	41	29	designing	design	VERB
iajs-3500	41	30	process	process	NOUN
iajs-3500	41	31	.	.	PUNCT
iajs-3500	42	1	one	one	NUM
iajs-3500	42	2	of	of	ADP
iajs-3500	42	3	the	the	DET
iajs-3500	42	4	most	most	ADV
iajs-3500	42	5	crucial	crucial	ADJ
iajs-3500	42	6	issues	issue	NOUN
iajs-3500	42	7	in	in	ADP
iajs-3500	42	8	chemistry	chemistry	NOUN
iajs-3500	42	9	that	that	PRON
iajs-3500	42	10	has	have	AUX
iajs-3500	42	11	emerged	emerge	VERB
iajs-3500	42	12	recently	recently	ADV
iajs-3500	42	13	is	be	AUX
iajs-3500	42	14	the	the	DET
iajs-3500	42	15	understanding	understanding	NOUN
iajs-3500	42	16	of	of	ADP
iajs-3500	42	17	chemical	chemical	ADJ
iajs-3500	42	18	species	specie	NOUN
iajs-3500	42	19	reactivity	reactivity	NOUN
iajs-3500	42	20	.	.	PUNCT
iajs-3500	43	1	the	the	DET
iajs-3500	43	2	development	development	NOUN
iajs-3500	43	3	of	of	ADP
iajs-3500	43	4	theories	theory	NOUN
iajs-3500	43	5	that	that	PRON
iajs-3500	43	6	highlight	highlight	VERB
iajs-3500	43	7	the	the	DET
iajs-3500	43	8	elements	element	NOUN
iajs-3500	43	9	that	that	PRON
iajs-3500	43	10	influence	influence	NOUN
iajs-3500	43	11	reactivates	reactivate	VERB
iajs-3500	43	12	is	be	AUX
iajs-3500	43	13	crucial	crucial	ADJ
iajs-3500	43	14	for	for	ADP
iajs-3500	43	15	comprehending	comprehend	VERB
iajs-3500	43	16	the	the	DET
iajs-3500	43	17	reasons	reason	NOUN
iajs-3500	43	18	behind	behind	ADP
iajs-3500	43	19	a	a	DET
iajs-3500	43	20	reaction	reaction	NOUN
iajs-3500	43	21	and	and	CCONJ
iajs-3500	43	22	its	its	PRON
iajs-3500	43	23	potential	potential	ADJ
iajs-3500	43	24	speed	speed	NOUN
iajs-3500	43	25	.	.	PUNCT
iajs-3500	44	1	similarly	similarly	ADV
iajs-3500	44	2	,	,	PUNCT
iajs-3500	44	3	obtaining	obtain	VERB
iajs-3500	44	4	quantitative	quantitative	ADJ
iajs-3500	44	5	reactivity	reactivity	NOUN
iajs-3500	44	6	indexes	index	NOUN
iajs-3500	44	7	is	be	AUX
iajs-3500	44	8	critical	critical	ADJ
iajs-3500	44	9	for	for	ADP
iajs-3500	44	10	rational	rational	ADJ
iajs-3500	44	11	design	design	NOUN
iajs-3500	44	12	because	because	SCONJ
iajs-3500	44	13	they	they	PRON
iajs-3500	44	14	play	play	VERB
iajs-3500	44	15	an	an	DET
iajs-3500	44	16	important	important	ADJ
iajs-3500	44	17	role	role	NOUN
iajs-3500	44	18	in	in	ADP
iajs-3500	44	19	calculating	calculate	VERB
iajs-3500	44	20	and	and	CCONJ
iajs-3500	44	21	forecasting	forecasting	NOUN
iajs-3500	44	22	reaction	reaction	NOUN
iajs-3500	44	23	rates	rate	NOUN
iajs-3500	44	24	.	.	PUNCT
iajs-3500	45	1	to	to	PART
iajs-3500	45	2	address	address	VERB
iajs-3500	45	3	these	these	DET
iajs-3500	45	4	issues	issue	NOUN
iajs-3500	45	5	,	,	PUNCT
iajs-3500	45	6	chemists	chemist	NOUN
iajs-3500	45	7	have	have	AUX
iajs-3500	45	8	made	make	VERB
iajs-3500	45	9	numerous	numerous	ADJ
iajs-3500	45	10	attempts	attempt	NOUN
iajs-3500	45	11	to	to	PART
iajs-3500	45	12	develop	develop	VERB
iajs-3500	45	13	quantitative	quantitative	ADJ
iajs-3500	45	14	reactivity	reactivity	NOUN
iajs-3500	45	15	signifiers	signifier	NOUN
iajs-3500	45	16	.	.	PUNCT
iajs-3500	46	1	in	in	ADP
iajs-3500	46	2	chemistry	chemistry	NOUN
iajs-3500	46	3	,	,	PUNCT
iajs-3500	46	4	determining	determine	VERB
iajs-3500	46	5	a	a	DET
iajs-3500	46	6	molecule	molecule	NOUN
iajs-3500	46	7	's	's	PART
iajs-3500	46	8	reactivity	reactivity	NOUN
iajs-3500	46	9	(	(	PUNCT
iajs-3500	46	10	such	such	ADJ
iajs-3500	46	11	as	as	ADP
iajs-3500	46	12	its	its	PRON
iajs-3500	46	13	nucleophilicities	nucleophilicitie	NOUN
iajs-3500	46	14	and	and	CCONJ
iajs-3500	46	15	electrophilicities	electrophilicitie	NOUN
iajs-3500	46	16	)	)	PUNCT
iajs-3500	46	17	is	be	AUX
iajs-3500	46	18	crucial	crucial	ADJ
iajs-3500	46	19	[	[	X
iajs-3500	46	20	22	22	NUM
iajs-3500	46	21	]	]	PUNCT
iajs-3500	46	22	.	.	PUNCT
iajs-3500	47	1	several	several	ADJ
iajs-3500	47	2	theories	theory	NOUN
iajs-3500	47	3	,	,	PUNCT
iajs-3500	47	4	such	such	ADJ
iajs-3500	47	5	as	as	ADP
iajs-3500	47	6	density	density	NOUN
iajs-3500	47	7	functional	functional	ADJ
iajs-3500	47	8	theory	theory	NOUN
iajs-3500	47	9	(	(	PUNCT
iajs-3500	47	10	dft	dft	PROPN
iajs-3500	47	11	)	)	PUNCT
iajs-3500	47	12	,	,	PUNCT
iajs-3500	47	13	demonstrate	demonstrate	VERB
iajs-3500	47	14	that	that	SCONJ
iajs-3500	47	15	a	a	DET
iajs-3500	47	16	molecule	molecule	NOUN
iajs-3500	47	17	's	's	PART
iajs-3500	47	18	nucleophilicity	nucleophilicity	NOUN
iajs-3500	47	19	correlates	correlate	VERB
iajs-3500	47	20	with	with	ADP
iajs-3500	47	21	the	the	DET
iajs-3500	47	22	energy	energy	NOUN
iajs-3500	47	23	of	of	ADP
iajs-3500	47	24	the	the	DET
iajs-3500	47	25	highest	high	ADJ
iajs-3500	47	26	occupied	occupy	VERB
iajs-3500	47	27	molecular	molecular	ADJ
iajs-3500	47	28	orbital	orbital	ADJ
iajs-3500	47	29	(	(	PUNCT
iajs-3500	47	30	homo	homo	NOUN
iajs-3500	47	31	)	)	PUNCT
iajs-3500	47	32	of	of	ADP
iajs-3500	47	33	the	the	DET
iajs-3500	47	34	nucleophile	nucleophile	ADJ
iajs-3500	47	35	,	,	PUNCT
iajs-3500	47	36	while	while	SCONJ
iajs-3500	47	37	its	its	PRON
iajs-3500	47	38	electrophilicity	electrophilicity	NOUN
iajs-3500	47	39	correlates	correlate	VERB
iajs-3500	47	40	with	with	ADP
iajs-3500	47	41	the	the	DET
iajs-3500	47	42	energy	energy	NOUN
iajs-3500	47	43	of	of	ADP
iajs-3500	47	44	the	the	DET
iajs-3500	47	45	lowest	low	ADJ
iajs-3500	47	46	unoccupied	unoccupied	ADJ
iajs-3500	47	47	molecular	molecular	ADJ
iajs-3500	47	48	orbital	orbital	ADJ
iajs-3500	47	49	(	(	PUNCT
iajs-3500	47	50	lumo	lumo	NOUN
iajs-3500	47	51	)	)	PUNCT
iajs-3500	47	52	of	of	ADP
iajs-3500	47	53	the	the	DET
iajs-3500	47	54	electrophile	electrophile	NOUN
iajs-3500	48	1	[	[	X
iajs-3500	48	2	22	22	NUM
iajs-3500	48	3	]	]	PUNCT
iajs-3500	48	4	.	.	PUNCT
iajs-3500	49	1	charge	charge	NOUN
iajs-3500	49	2	transfer	transfer	NOUN
iajs-3500	49	3	within	within	ADP
iajs-3500	49	4	the	the	DET
iajs-3500	49	5	molecule	molecule	NOUN
iajs-3500	49	6	has	have	AUX
iajs-3500	49	7	occurred	occur	VERB
iajs-3500	49	8	,	,	PUNCT
iajs-3500	49	9	as	as	SCONJ
iajs-3500	49	10	seen	see	VERB
iajs-3500	49	11	by	by	ADP
iajs-3500	49	12	the	the	DET
iajs-3500	49	13	homo	homo	NOUN
iajs-3500	49	14	and	and	CCONJ
iajs-3500	49	15	lumo	lumo	NOUN
iajs-3500	49	16	energies	energy	NOUN
iajs-3500	49	17	[	[	X
iajs-3500	49	18	23	23	NUM
iajs-3500	49	19	]	]	PUNCT
iajs-3500	49	20	.	.	PUNCT
iajs-3500	50	1	the	the	DET
iajs-3500	50	2	energy	energy	NOUN
iajs-3500	50	3	of	of	ADP
iajs-3500	50	4	homo	homo	NOUN
iajs-3500	50	5	(	(	PUNCT
iajs-3500	50	6	e	e	NOUN
iajs-3500	50	7	-	-	NOUN
iajs-3500	50	8	homo	homo	NOUN
iajs-3500	50	9	)	)	PUNCT
iajs-3500	50	10	primarily	primarily	ADV
iajs-3500	50	11	determines	determine	VERB
iajs-3500	50	12	a	a	DET
iajs-3500	50	13	molecule	molecule	NOUN
iajs-3500	50	14	's	's	PART
iajs-3500	50	15	ability	ability	NOUN
iajs-3500	50	16	to	to	PART
iajs-3500	50	17	donate	donate	VERB
iajs-3500	50	18	electrons	electron	NOUN
iajs-3500	50	19	.	.	PUNCT
iajs-3500	51	1	adsorption	adsorption	NOUN
iajs-3500	51	2	and	and	CCONJ
iajs-3500	51	3	,	,	PUNCT
iajs-3500	51	4	hence	hence	ADV
iajs-3500	51	5	,	,	PUNCT
iajs-3500	51	6	the	the	DET
iajs-3500	51	7	increase	increase	NOUN
iajs-3500	51	8	in	in	ADP
iajs-3500	51	9	e	e	NOUN
iajs-3500	51	10	-	-	NOUN
iajs-3500	51	11	homo	homo	ADJ
iajs-3500	51	12	values	value	NOUN
iajs-3500	51	13	may	may	AUX
iajs-3500	51	14	support	support	VERB
iajs-3500	51	15	adsorption	adsorption	NOUN
iajs-3500	51	16	and	and	CCONJ
iajs-3500	51	17	,	,	PUNCT
iajs-3500	51	18	consequently	consequently	ADV
iajs-3500	51	19	the	the	DET
iajs-3500	51	20	ef	ef	PROPN
iajs-3500	51	21	.	.	PUNCT
iajs-3500	52	1	the	the	DET
iajs-3500	52	2	molecule	molecule	NOUN
iajs-3500	52	3	achieves	achieve	VERB
iajs-3500	52	4	this	this	PRON
iajs-3500	52	5	by	by	ADP
iajs-3500	52	6	directing	direct	VERB
iajs-3500	52	7	its	its	PRON
iajs-3500	52	8	orbital	orbital	ADJ
iajs-3500	52	9	electrons	electron	NOUN
iajs-3500	52	10	to	to	ADP
iajs-3500	52	11	an	an	DET
iajs-3500	52	12	appropriate	appropriate	ADJ
iajs-3500	52	13	acceptor	acceptor	NOUN
iajs-3500	52	14	with	with	ADP
iajs-3500	52	15	an	an	DET
iajs-3500	52	16	empty	empty	ADJ
iajs-3500	52	17	molecular	molecular	ADJ
iajs-3500	52	18	orbital	orbital	NOUN
iajs-3500	52	19	.	.	PUNCT
iajs-3500	53	1	on	on	ADP
iajs-3500	53	2	the	the	DET
iajs-3500	53	3	other	other	ADJ
iajs-3500	53	4	hand	hand	NOUN
iajs-3500	53	5	,	,	PUNCT
iajs-3500	53	6	the	the	DET
iajs-3500	53	7	energy	energy	NOUN
iajs-3500	53	8	of	of	ADP
iajs-3500	53	9	lumo	lumo	NOUN
iajs-3500	53	10	(	(	PUNCT
iajs-3500	53	11	e	e	NOUN
iajs-3500	53	12	-	-	NOUN
iajs-3500	53	13	lumo	lumo	ADJ
iajs-3500	53	14	)	)	PUNCT
iajs-3500	53	15	describes	describe	VERB
iajs-3500	53	16	a	a	DET
iajs-3500	53	17	molecule	molecule	NOUN
iajs-3500	53	18	's	's	PART
iajs-3500	53	19	ability	ability	NOUN
iajs-3500	53	20	to	to	PART
iajs-3500	53	21	accept	accept	VERB
iajs-3500	53	22	electrons	electron	NOUN
iajs-3500	53	23	.	.	PUNCT
iajs-3500	54	1	d.	d.	PROPN
iajs-3500	54	2	low	low	PROPN
iajs-3500	54	3	e	e	NOUN
iajs-3500	54	4	-	-	ADJ
iajs-3500	54	5	lumo	lumo	ADJ
iajs-3500	54	6	values	value	NOUN
iajs-3500	54	7	ihjpas	ihjpa	VERB
iajs-3500	54	8	.	.	PUNCT
iajs-3500	55	1	2024	2024	NUM
iajs-3500	55	2	,	,	PUNCT
iajs-3500	55	3	37(4	37(4	NOUN
iajs-3500	55	4	)	)	PUNCT
iajs-3500	55	5	299	299	NUM
iajs-3500	55	6	indicate	indicate	VERB
iajs-3500	55	7	a	a	DET
iajs-3500	55	8	higher	high	ADJ
iajs-3500	55	9	likelihood	likelihood	NOUN
iajs-3500	55	10	of	of	ADP
iajs-3500	55	11	a	a	DET
iajs-3500	55	12	molecule	molecule	NOUN
iajs-3500	55	13	receiving	receive	VERB
iajs-3500	55	14	electrons	electron	NOUN
iajs-3500	55	15	[	[	X
iajs-3500	55	16	24	24	NUM
iajs-3500	55	17	]	]	PUNCT
iajs-3500	55	18	.	.	PUNCT
iajs-3500	56	1	molecular	molecular	ADJ
iajs-3500	56	2	docking	docking	NOUN
iajs-3500	56	3	plays	play	VERB
iajs-3500	56	4	a	a	DET
iajs-3500	56	5	significant	significant	ADJ
iajs-3500	56	6	role	role	NOUN
iajs-3500	56	7	in	in	ADP
iajs-3500	56	8	understanding	understand	VERB
iajs-3500	56	9	the	the	DET
iajs-3500	56	10	binding	bind	VERB
iajs-3500	56	11	interactions	interaction	NOUN
iajs-3500	56	12	between	between	ADP
iajs-3500	56	13	a	a	DET
iajs-3500	56	14	ligand	ligand	NOUN
iajs-3500	56	15	and	and	CCONJ
iajs-3500	56	16	a	a	DET
iajs-3500	56	17	protein	protein	NOUN
iajs-3500	56	18	receptor	receptor	NOUN
iajs-3500	56	19	.	.	PUNCT
iajs-3500	57	1	this	this	DET
iajs-3500	57	2	approach	approach	NOUN
iajs-3500	57	3	to	to	ADP
iajs-3500	57	4	drug	drug	NOUN
iajs-3500	57	5	design	design	NOUN
iajs-3500	57	6	is	be	AUX
iajs-3500	57	7	very	very	ADV
iajs-3500	57	8	efficient	efficient	ADJ
iajs-3500	57	9	in	in	ADP
iajs-3500	57	10	terms	term	NOUN
iajs-3500	57	11	of	of	ADP
iajs-3500	57	12	the	the	DET
iajs-3500	57	13	amount	amount	NOUN
iajs-3500	57	14	of	of	ADP
iajs-3500	57	15	time	time	NOUN
iajs-3500	57	16	and	and	CCONJ
iajs-3500	57	17	money	money	NOUN
iajs-3500	57	18	saved	save	VERB
iajs-3500	57	19	.	.	PUNCT
iajs-3500	58	1	quinoline	quinoline	NOUN
iajs-3500	58	2	-	-	PUNCT
iajs-3500	58	3	containing	contain	VERB
iajs-3500	58	4	compounds	compound	NOUN
iajs-3500	58	5	and	and	CCONJ
iajs-3500	58	6	these	these	DET
iajs-3500	58	7	kinds	kind	NOUN
iajs-3500	58	8	of	of	ADP
iajs-3500	58	9	molecules	molecule	NOUN
iajs-3500	58	10	are	be	AUX
iajs-3500	58	11	of	of	ADP
iajs-3500	58	12	crucial	crucial	ADJ
iajs-3500	58	13	medical	medical	ADJ
iajs-3500	58	14	and	and	CCONJ
iajs-3500	58	15	pharmacological	pharmacological	ADJ
iajs-3500	58	16	significance	significance	NOUN
iajs-3500	58	17	[	[	X
iajs-3500	58	18	25	25	NUM
iajs-3500	58	19	]	]	PUNCT
iajs-3500	58	20	.	.	PUNCT
iajs-3500	59	1	the	the	DET
iajs-3500	59	2	dft	dft	PROPN
iajs-3500	59	3	-	-	PUNCT
iajs-3500	59	4	optimized	optimize	VERB
iajs-3500	59	5	structures	structure	NOUN
iajs-3500	59	6	were	be	AUX
iajs-3500	59	7	used	use	VERB
iajs-3500	59	8	as	as	ADP
iajs-3500	59	9	an	an	DET
iajs-3500	59	10	input	input	NOUN
iajs-3500	59	11	for	for	ADP
iajs-3500	59	12	swissdock	swissdock	NOUN
iajs-3500	59	13	.	.	PUNCT
iajs-3500	60	1	from	from	ADP
iajs-3500	60	2	the	the	DET
iajs-3500	60	3	protein	protein	NOUN
iajs-3500	60	4	data	datum	NOUN
iajs-3500	60	5	bank	bank	PROPN
iajs-3500	60	6	,	,	PUNCT
iajs-3500	60	7	crystal	crystal	NOUN
iajs-3500	60	8	structures	structure	NOUN
iajs-3500	60	9	of	of	ADP
iajs-3500	60	10	receptor	receptor	NOUN
iajs-3500	60	11	molecule	molecule	NOUN
iajs-3500	60	12	1nni	1nni	NUM
iajs-3500	60	13	(	(	PUNCT
iajs-3500	60	14	azobenzene	azobenzene	NOUN
iajs-3500	60	15	reductase	reductase	NOUN
iajs-3500	60	16	from	from	ADP
iajs-3500	60	17	bacillus	bacillus	NOUN
iajs-3500	60	18	subtilis	subtili	NOUN
iajs-3500	60	19	)	)	PUNCT
iajs-3500	60	20	,	,	PUNCT
iajs-3500	60	21	2w9s	2w9s	NOUN
iajs-3500	60	22	(	(	PUNCT
iajs-3500	60	23	staphylococcus	staphylococcus	NOUN
iajs-3500	60	24	aureus	aureus	NOUN
iajs-3500	60	25	s1	s1	NOUN
iajs-3500	60	26	:	:	PUNCT
iajs-3500	60	27	dhfr	dhfr	NOUN
iajs-3500	60	28	in	in	ADP
iajs-3500	60	29	complex	complex	NOUN
iajs-3500	60	30	with	with	ADP
iajs-3500	60	31	trimethoprim	trimethoprim	NOUN
iajs-3500	60	32	)	)	PUNCT
iajs-3500	60	33	,	,	PUNCT
iajs-3500	60	34	3g7e	3g7e	PROPN
iajs-3500	60	35	(	(	PUNCT
iajs-3500	60	36	crystal	crystal	NOUN
iajs-3500	60	37	structure	structure	NOUN
iajs-3500	60	38	of	of	ADP
iajs-3500	60	39	e.	e.	PROPN
iajs-3500	60	40	coli	coli	PROPN
iajs-3500	60	41	gyrase	gyrase	PROPN
iajs-3500	60	42	b	b	PROPN
iajs-3500	60	43	co	co	NOUN
iajs-3500	60	44	-	-	VERB
iajs-3500	60	45	complexed	complexe	VERB
iajs-3500	60	46	with	with	ADP
iajs-3500	60	47	prop-2	prop-2	PROPN
iajs-3500	60	48	-	-	PUNCT
iajs-3500	60	49	yn-1	yn-1	NOUN
iajs-3500	60	50	-	-	NOUN
iajs-3500	60	51	yl	yl	NOUN
iajs-3500	60	52	{	{	PUNCT
iajs-3500	60	53	[	[	NOUN
iajs-3500	60	54	5-(4	5-(4	NUM
iajs-3500	60	55	-	-	PUNCT
iajs-3500	60	56	piperidin-1	piperidin-1	NUM
iajs-3500	60	57	-	-	PUNCT
iajs-3500	60	58	yl-2	yl-2	NOUN
iajs-3500	60	59	-	-	PUNCT
iajs-3500	60	60	pyridin-3	pyridin-3	NOUN
iajs-3500	60	61	-	-	PUNCT
iajs-3500	60	62	yl-1,3	yl-1,3	NOUN
iajs-3500	60	63	-	-	PUNCT
iajs-3500	60	64	thiazol-5	thiazol-5	NOUN
iajs-3500	60	65	-	-	PUNCT
iajs-3500	60	66	yl)-1	yl)-1	NOUN
iajs-3500	60	67	hpyrazol-3	hpyrazol-3	PROPN
iajs-3500	60	68	-	-	PUNCT
iajs-3500	60	69	yl	yl	NOUN
iajs-3500	60	70	]	]	PUNCT
iajs-3500	60	71	methyl	methyl	NOUN
iajs-3500	60	72	}	}	PUNCT
iajs-3500	60	73	carbamate	carbamate	ADJ
iajs-3500	60	74	inhibitor	inhibitor	NOUN
iajs-3500	60	75	)	)	PUNCT
iajs-3500	60	76	,	,	PUNCT
iajs-3500	60	77	and	and	CCONJ
iajs-3500	60	78	4hl2	4hl2	NUM
iajs-3500	60	79	new	new	ADJ
iajs-3500	60	80	delhi	delhi	PROPN
iajs-3500	60	81	metallo	metallo	PROPN
iajs-3500	60	82	-	-	PUNCT
iajs-3500	60	83	β	β	NOUN
iajs-3500	60	84	-	-	PUNCT
iajs-3500	60	85	lactamase-1	lactamase-1	NOUN
iajs-3500	60	86	protein	protein	NOUN
iajs-3500	60	87	(	(	PUNCT
iajs-3500	60	88	ndm-1	ndm-1	NUM
iajs-3500	60	89	)	)	PUNCT
iajs-3500	60	90	of	of	ADP
iajs-3500	60	91	klebsiella	klebsiella	NOUN
iajs-3500	60	92	pneumoniae	pneumoniae	NOUN
iajs-3500	60	93	,	,	PUNCT
iajs-3500	60	94	4rkx	4rkx	NOUN
iajs-3500	60	95	,	,	PUNCT
iajs-3500	60	96	and	and	CCONJ
iajs-3500	60	97	cysteine	cysteine	NOUN
iajs-3500	60	98	protease	protease	NOUN
iajs-3500	60	99	spe	spe	PROPN
iajs-3500	60	100	b	b	PROPN
iajs-3500	60	101	of	of	ADP
iajs-3500	60	102	streptococcus	streptococcus	NOUN
iajs-3500	60	103	pyogenes	pyogene	NOUN
iajs-3500	60	104	were	be	AUX
iajs-3500	60	105	obtained	obtain	VERB
iajs-3500	60	106	[	[	X
iajs-3500	60	107	26	26	NUM
iajs-3500	60	108	]	]	PUNCT
iajs-3500	60	109	.	.	PUNCT
iajs-3500	61	1	the	the	DET
iajs-3500	61	2	study	study	NOUN
iajs-3500	61	3	applies	apply	VERB
iajs-3500	61	4	a	a	DET
iajs-3500	61	5	theoretical	theoretical	ADJ
iajs-3500	61	6	approach	approach	NOUN
iajs-3500	61	7	to	to	ADP
iajs-3500	61	8	quinoline	quinoline	NOUN
iajs-3500	61	9	derivatives	derivative	NOUN
iajs-3500	61	10	to	to	PART
iajs-3500	61	11	predict	predict	VERB
iajs-3500	61	12	and	and	CCONJ
iajs-3500	61	13	identify	identify	VERB
iajs-3500	61	14	the	the	DET
iajs-3500	61	15	most	most	ADV
iajs-3500	61	16	effective	effective	ADJ
iajs-3500	61	17	compounds	compound	NOUN
iajs-3500	61	18	.	.	PUNCT
iajs-3500	62	1	these	these	DET
iajs-3500	62	2	compounds	compound	NOUN
iajs-3500	62	3	can	can	AUX
iajs-3500	62	4	be	be	AUX
iajs-3500	62	5	further	far	ADV
iajs-3500	62	6	evaluated	evaluate	VERB
iajs-3500	62	7	experimentally	experimentally	ADV
iajs-3500	62	8	for	for	ADP
iajs-3500	62	9	their	their	PRON
iajs-3500	62	10	anti	anti	ADJ
iajs-3500	62	11	-	-	ADJ
iajs-3500	62	12	bacterial	bacterial	ADJ
iajs-3500	62	13	activity	activity	NOUN
iajs-3500	62	14	.	.	PUNCT
iajs-3500	63	1	2	2	X
iajs-3500	63	2	.	.	X
iajs-3500	63	3	materials	material	NOUN
iajs-3500	63	4	and	and	CCONJ
iajs-3500	63	5	methods	method	NOUN
iajs-3500	63	6	2.1	2.1	NUM
iajs-3500	63	7	computational	computational	ADJ
iajs-3500	63	8	chemistry	chemistry	NOUN
iajs-3500	63	9	computational	computational	ADJ
iajs-3500	63	10	techniques	technique	NOUN
iajs-3500	63	11	are	be	AUX
iajs-3500	63	12	becoming	become	VERB
iajs-3500	63	13	more	more	ADV
iajs-3500	63	14	and	and	CCONJ
iajs-3500	63	15	more	more	ADV
iajs-3500	63	16	important	important	ADJ
iajs-3500	63	17	and	and	CCONJ
iajs-3500	63	18	popular	popular	ADJ
iajs-3500	63	19	in	in	ADP
iajs-3500	63	20	drug	drug	NOUN
iajs-3500	63	21	development	development	NOUN
iajs-3500	63	22	and	and	CCONJ
iajs-3500	63	23	discovery	discovery	NOUN
iajs-3500	63	24	because	because	SCONJ
iajs-3500	63	25	they	they	PRON
iajs-3500	63	26	expedite	expedite	VERB
iajs-3500	63	27	researchers	researcher	NOUN
iajs-3500	63	28	'	'	PART
iajs-3500	63	29	time	time	NOUN
iajs-3500	63	30	-	-	PUNCT
iajs-3500	63	31	consuming	consume	VERB
iajs-3500	63	32	work	work	NOUN
iajs-3500	63	33	and	and	CCONJ
iajs-3500	63	34	efforts	effort	NOUN
iajs-3500	63	35	.	.	PUNCT
iajs-3500	64	1	the	the	DET
iajs-3500	64	2	docking	docking	NOUN
iajs-3500	64	3	procedure	procedure	NOUN
iajs-3500	64	4	is	be	AUX
iajs-3500	64	5	one	one	NUM
iajs-3500	64	6	of	of	ADP
iajs-3500	64	7	these	these	DET
iajs-3500	64	8	methods	method	NOUN
iajs-3500	64	9	for	for	ADP
iajs-3500	64	10	predicting	predict	VERB
iajs-3500	64	11	the	the	DET
iajs-3500	64	12	ligand	ligand	NOUN
iajs-3500	64	13	's	's	PART
iajs-3500	64	14	conformation	conformation	NOUN
iajs-3500	64	15	and	and	CCONJ
iajs-3500	64	16	orientation	orientation	NOUN
iajs-3500	64	17	within	within	ADP
iajs-3500	64	18	the	the	DET
iajs-3500	64	19	target	target	NOUN
iajs-3500	64	20	's	's	PART
iajs-3500	64	21	binding	bind	VERB
iajs-3500	64	22	site	site	NOUN
iajs-3500	64	23	.	.	PUNCT
iajs-3500	65	1	accurate	accurate	ADJ
iajs-3500	65	2	structural	structural	ADJ
iajs-3500	65	3	modeling	modeling	NOUN
iajs-3500	65	4	and	and	CCONJ
iajs-3500	65	5	precise	precise	ADJ
iajs-3500	65	6	information	information	NOUN
iajs-3500	65	7	about	about	ADP
iajs-3500	65	8	a	a	DET
iajs-3500	65	9	compound	compound	NOUN
iajs-3500	65	10	's	's	PART
iajs-3500	65	11	action	action	NOUN
iajs-3500	65	12	are	be	AUX
iajs-3500	65	13	the	the	DET
iajs-3500	65	14	primary	primary	ADJ
iajs-3500	65	15	objectives	objective	NOUN
iajs-3500	65	16	of	of	ADP
iajs-3500	65	17	docking	dock	VERB
iajs-3500	65	18	investigations	investigation	NOUN
iajs-3500	65	19	in	in	ADP
iajs-3500	65	20	general	general	ADJ
iajs-3500	65	21	[	[	X
iajs-3500	65	22	27	27	NUM
iajs-3500	65	23	]	]	PUNCT
iajs-3500	65	24	.	.	PUNCT
iajs-3500	66	1	this	this	DET
iajs-3500	66	2	procedure	procedure	NOUN
iajs-3500	66	3	involves	involve	VERB
iajs-3500	66	4	the	the	DET
iajs-3500	66	5	use	use	NOUN
iajs-3500	66	6	of	of	ADP
iajs-3500	66	7	three	three	NUM
iajs-3500	66	8	-	-	PUNCT
iajs-3500	66	9	dimensional	dimensional	ADJ
iajs-3500	66	10	conformations	conformation	NOUN
iajs-3500	66	11	produced	produce	VERB
iajs-3500	66	12	by	by	ADP
iajs-3500	66	13	the	the	DET
iajs-3500	66	14	chemdraw16.0	chemdraw16.0	NOUN
iajs-3500	66	15	application	application	NOUN
iajs-3500	66	16	included	include	VERB
iajs-3500	66	17	in	in	ADP
iajs-3500	66	18	the	the	DET
iajs-3500	66	19	chem	chem	NOUN
iajs-3500	66	20	office	office	NOUN
iajs-3500	66	21	software	software	NOUN
iajs-3500	66	22	suite	suite	NOUN
iajs-3500	66	23	(	(	PUNCT
iajs-3500	66	24	chem	chem	NOUN
iajs-3500	66	25	office	office	NOUN
iajs-3500	66	26	,	,	PUNCT
iajs-3500	66	27	2016	2016	NUM
iajs-3500	66	28	)	)	PUNCT
iajs-3500	67	1	[	[	X
iajs-3500	67	2	28	28	NUM
iajs-3500	67	3	]	]	PUNCT
iajs-3500	67	4	.	.	PUNCT
iajs-3500	68	1	3	3	X
iajs-3500	68	2	.	.	NOUN
iajs-3500	68	3	results	result	NOUN
iajs-3500	68	4	and	and	CCONJ
iajs-3500	68	5	discussion	discussion	NOUN
iajs-3500	68	6	3.1	3.1	NUM
iajs-3500	68	7	the	the	DET
iajs-3500	68	8	dft	dft	PROPN
iajs-3500	68	9	studies	study	NOUN
iajs-3500	68	10	all	all	DET
iajs-3500	68	11	synthetic	synthetic	ADJ
iajs-3500	68	12	molecules	molecule	NOUN
iajs-3500	68	13	and	and	CCONJ
iajs-3500	68	14	natural	natural	ADJ
iajs-3500	68	15	compounds	compound	NOUN
iajs-3500	68	16	must	must	AUX
iajs-3500	68	17	have	have	VERB
iajs-3500	68	18	their	their	PRON
iajs-3500	68	19	electrical	electrical	ADJ
iajs-3500	68	20	and	and	CCONJ
iajs-3500	68	21	structural	structural	ADJ
iajs-3500	68	22	properties	property	NOUN
iajs-3500	68	23	optimized	optimize	VERB
iajs-3500	68	24	using	use	VERB
iajs-3500	68	25	the	the	DET
iajs-3500	68	26	relatively	relatively	ADV
iajs-3500	68	27	quick	quick	ADJ
iajs-3500	68	28	and	and	CCONJ
iajs-3500	68	29	effective	effective	ADJ
iajs-3500	68	30	density	density	NOUN
iajs-3500	68	31	functional	functional	ADJ
iajs-3500	68	32	theory	theory	NOUN
iajs-3500	68	33	.	.	PUNCT
iajs-3500	69	1	this	this	DET
iajs-3500	69	2	study	study	NOUN
iajs-3500	69	3	introduces	introduce	VERB
iajs-3500	69	4	density	density	NOUN
iajs-3500	69	5	functional	functional	ADJ
iajs-3500	69	6	theory	theory	NOUN
iajs-3500	69	7	(	(	PUNCT
iajs-3500	69	8	dft	dft	NOUN
iajs-3500	69	9	)	)	PUNCT
iajs-3500	69	10	and	and	CCONJ
iajs-3500	69	11	primarily	primarily	ADV
iajs-3500	69	12	explores	explore	VERB
iajs-3500	69	13	the	the	DET
iajs-3500	69	14	crucial	crucial	ADJ
iajs-3500	69	15	elements	element	NOUN
iajs-3500	69	16	associated	associate	VERB
iajs-3500	69	17	with	with	ADP
iajs-3500	69	18	this	this	DET
iajs-3500	69	19	topic	topic	NOUN
iajs-3500	69	20	.	.	PUNCT
iajs-3500	70	1	the	the	DET
iajs-3500	70	2	dft	dft	PROPN
iajs-3500	70	3	theory	theory	NOUN
iajs-3500	70	4	primarily	primarily	ADV
iajs-3500	70	5	presents	present	VERB
iajs-3500	70	6	and	and	CCONJ
iajs-3500	70	7	explores	explore	VERB
iajs-3500	70	8	the	the	DET
iajs-3500	70	9	key	key	ADJ
iajs-3500	70	10	points	point	NOUN
iajs-3500	70	11	in	in	ADP
iajs-3500	70	12	this	this	DET
iajs-3500	70	13	study	study	NOUN
iajs-3500	70	14	.	.	PUNCT
iajs-3500	71	1	the	the	DET
iajs-3500	71	2	global	global	ADJ
iajs-3500	71	3	reactivity	reactivity	NOUN
iajs-3500	71	4	parameters	parameter	NOUN
iajs-3500	71	5	associated	associate	VERB
iajs-3500	71	6	with	with	ADP
iajs-3500	71	7	each	each	DET
iajs-3500	71	8	molecule	molecule	NOUN
iajs-3500	71	9	have	have	AUX
iajs-3500	71	10	been	be	AUX
iajs-3500	71	11	calculated	calculate	VERB
iajs-3500	71	12	;	;	PUNCT
iajs-3500	71	13	in	in	ADP
iajs-3500	71	14	this	this	DET
iajs-3500	71	15	case	case	NOUN
iajs-3500	71	16	,	,	PUNCT
iajs-3500	71	17	e	e	NOUN
iajs-3500	71	18	homo	homo	NOUN
iajs-3500	71	19	and	and	CCONJ
iajs-3500	71	20	e	e	NOUN
iajs-3500	71	21	lumo	lumo	NOUN
iajs-3500	71	22	,	,	PUNCT
iajs-3500	71	23	e	e	NOUN
iajs-3500	71	24	gap	gap	NOUN
iajs-3500	71	25	(	(	PUNCT
iajs-3500	71	26	δe	δe	NOUN
iajs-3500	71	27	)	)	PUNCT
iajs-3500	71	28	,	,	PUNCT
iajs-3500	71	29	the	the	DET
iajs-3500	71	30	chemical	chemical	NOUN
iajs-3500	71	31	potential	potential	NOUN
iajs-3500	71	32	(	(	PUNCT
iajs-3500	71	33	μ	μ	NOUN
iajs-3500	71	34	)	)	PUNCT
iajs-3500	71	35	,	,	PUNCT
iajs-3500	71	36	the	the	DET
iajs-3500	71	37	index	index	NOUN
iajs-3500	71	38	of	of	ADP
iajs-3500	71	39	electrophilicity	electrophilicity	NOUN
iajs-3500	71	40	(	(	PUNCT
iajs-3500	71	41	ω	ω	NOUN
iajs-3500	71	42	)	)	PUNCT
iajs-3500	71	43	,	,	PUNCT
iajs-3500	71	44	chemical	chemical	NOUN
iajs-3500	71	45	hardness	hardness	NOUN
iajs-3500	71	46	(	(	PUNCT
iajs-3500	71	47	η	η	NOUN
iajs-3500	71	48	)	)	PUNCT
iajs-3500	71	49	,	,	PUNCT
iajs-3500	71	50	softness	softness	NOUN
iajs-3500	71	51	(	(	PUNCT
iajs-3500	71	52	s	s	NOUN
iajs-3500	71	53	)	)	PUNCT
iajs-3500	71	54	,	,	PUNCT
iajs-3500	71	55	and	and	CCONJ
iajs-3500	71	56	electron	electron	NOUN
iajs-3500	71	57	affinity	affinity	NOUN
iajs-3500	71	58	(	(	PUNCT
iajs-3500	71	59	ea	ea	NOUN
iajs-3500	71	60	)	)	PUNCT
iajs-3500	71	61	.	.	PUNCT
iajs-3500	72	1	the	the	DET
iajs-3500	72	2	equations	equation	NOUN
iajs-3500	72	3	below	below	ADV
iajs-3500	72	4	were	be	AUX
iajs-3500	72	5	used	use	VERB
iajs-3500	72	6	[	[	PUNCT
iajs-3500	72	7	29	29	NUM
iajs-3500	72	8	]	]	PUNCT
iajs-3500	72	9	.	.	PUNCT
iajs-3500	73	1	ip	ip	NOUN
iajs-3500	73	2	=	=	SYM
iajs-3500	73	3	−𝐸𝐻𝑂𝑀𝑂	−𝐸𝐻𝑂𝑀𝑂	NUM
iajs-3500	73	4	(	(	PUNCT
iajs-3500	73	5	1	1	NUM
iajs-3500	73	6	)	)	PUNCT
iajs-3500	73	7	ea	ea	NOUN
iajs-3500	73	8	=	=	SYM
iajs-3500	73	9	–	–	PUNCT
iajs-3500	73	10	𝐸𝐿𝑈𝑀𝑂	𝐸𝐿𝑈𝑀𝑂	ADJ
iajs-3500	73	11	(	(	PUNCT
iajs-3500	73	12	2	2	NUM
iajs-3500	73	13	)	)	PUNCT
iajs-3500	73	14	𝜇	𝜇	ADP
iajs-3500	73	15	=	=	SYM
iajs-3500	73	16	−	−	PROPN
iajs-3500	73	17	1	1	NUM
iajs-3500	73	18	2	2	NUM
iajs-3500	73	19	(	(	PUNCT
iajs-3500	73	20	𝐸𝐻𝑂𝑀𝑂	𝐸𝐻𝑂𝑀𝑂	PROPN
iajs-3500	73	21	+	+	CCONJ
iajs-3500	73	22	𝐸𝐿𝑈𝑀𝑂	𝐸𝐿𝑈𝑀𝑂	PROPN
iajs-3500	73	23	)	)	PUNCT
iajs-3500	73	24	(	(	PUNCT
iajs-3500	73	25	3	3	X
iajs-3500	73	26	)	)	PUNCT
iajs-3500	73	27	𝑆	𝑆	PROPN
iajs-3500	73	28	=	=	SYM
iajs-3500	73	29	−	−	PROPN
iajs-3500	73	30	2	2	NUM
iajs-3500	73	31	(	(	PUNCT
iajs-3500	73	32	𝐸𝐻𝑂𝑀𝑂−𝐸𝐿𝑈𝑀𝑂	𝐸𝐻𝑂𝑀𝑂−𝐸𝐿𝑈𝑀𝑂	NOUN
iajs-3500	73	33	)	)	PUNCT
iajs-3500	73	34	(	(	PUNCT
iajs-3500	73	35	4	4	X
iajs-3500	73	36	)	)	PUNCT
iajs-3500	73	37	𝜂	𝜂	NOUN
iajs-3500	73	38	=	=	SYM
iajs-3500	73	39	−	−	PROPN
iajs-3500	73	40	1	1	NUM
iajs-3500	73	41	2	2	NUM
iajs-3500	73	42	(	(	PUNCT
iajs-3500	73	43	𝐸𝐻𝑂𝑀𝑂	𝐸𝐻𝑂𝑀𝑂	PROPN
iajs-3500	73	44	−	−	NUM
iajs-3500	73	45	𝐸𝐿𝑈𝑀𝑂	𝐸𝐿𝑈𝑀𝑂	PROPN
iajs-3500	73	46	)	)	PUNCT
iajs-3500	73	47	(	(	PUNCT
iajs-3500	73	48	5	5	X
iajs-3500	73	49	)	)	PUNCT
iajs-3500	73	50	ihjpas	ihjpa	NOUN
iajs-3500	73	51	.	.	PUNCT
iajs-3500	74	1	2024	2024	NUM
iajs-3500	74	2	,	,	PUNCT
iajs-3500	74	3	37(4	37(4	NOUN
iajs-3500	74	4	)	)	PUNCT
iajs-3500	74	5	300	300	NUM
iajs-3500	74	6	𝜔	𝜔	NOUN
iajs-3500	74	7	=	=	NOUN
iajs-3500	74	8	𝜇2	𝜇2	NOUN
iajs-3500	74	9	2𝜂	2𝜂	NOUN
iajs-3500	74	10	(	(	PUNCT
iajs-3500	74	11	6	6	NUM
iajs-3500	74	12	)	)	PUNCT
iajs-3500	74	13	the	the	DET
iajs-3500	74	14	lowest	lowest	ADV
iajs-3500	74	15	unoccupied	unoccupied	ADJ
iajs-3500	74	16	molecular	molecular	ADJ
iajs-3500	74	17	orbital	orbital	ADJ
iajs-3500	74	18	(	(	PUNCT
iajs-3500	74	19	lumo	lumo	NOUN
iajs-3500	74	20	)	)	PUNCT
iajs-3500	74	21	and	and	CCONJ
iajs-3500	74	22	the	the	DET
iajs-3500	74	23	highest	high	ADJ
iajs-3500	74	24	occupied	occupy	VERB
iajs-3500	74	25	molecular	molecular	ADJ
iajs-3500	74	26	orbital	orbital	ADJ
iajs-3500	74	27	(	(	PUNCT
iajs-3500	74	28	homo	homo	NOUN
iajs-3500	74	29	)	)	PUNCT
iajs-3500	74	30	are	be	AUX
iajs-3500	74	31	the	the	DET
iajs-3500	74	32	boundary	boundary	ADJ
iajs-3500	74	33	orbitals	orbital	NOUN
iajs-3500	74	34	,	,	PUNCT
iajs-3500	74	35	and	and	CCONJ
iajs-3500	74	36	their	their	PRON
iajs-3500	74	37	characteristics	characteristic	NOUN
iajs-3500	74	38	are	be	AUX
iajs-3500	74	39	crucial	crucial	ADJ
iajs-3500	74	40	for	for	ADP
iajs-3500	74	41	the	the	DET
iajs-3500	74	42	chemical	chemical	NOUN
iajs-3500	74	43	reactivity	reactivity	NOUN
iajs-3500	74	44	of	of	ADP
iajs-3500	74	45	any	any	DET
iajs-3500	74	46	organic	organic	ADJ
iajs-3500	74	47	compound	compound	NOUN
iajs-3500	74	48	.	.	PUNCT
iajs-3500	75	1	the	the	DET
iajs-3500	75	2	lumo	lumo	ADJ
iajs-3500	75	3	orbital	orbital	NOUN
iajs-3500	75	4	often	often	ADV
iajs-3500	75	5	receives	receive	VERB
iajs-3500	75	6	electrons	electron	NOUN
iajs-3500	75	7	,	,	PUNCT
iajs-3500	75	8	whereas	whereas	SCONJ
iajs-3500	75	9	the	the	DET
iajs-3500	75	10	homo	homo	NOUN
iajs-3500	75	11	orbital	orbital	NOUN
iajs-3500	75	12	typically	typically	ADV
iajs-3500	75	13	loses	lose	VERB
iajs-3500	75	14	them	they	PRON
iajs-3500	75	15	.	.	PUNCT
iajs-3500	76	1	electrical	electrical	ADJ
iajs-3500	76	2	activity	activity	NOUN
iajs-3500	76	3	correlates	correlate	VERB
iajs-3500	76	4	with	with	ADP
iajs-3500	76	5	the	the	DET
iajs-3500	76	6	lumo	lumo	NOUN
iajs-3500	76	7	energy	energy	NOUN
iajs-3500	76	8	,	,	PUNCT
iajs-3500	76	9	whereas	whereas	SCONJ
iajs-3500	76	10	the	the	DET
iajs-3500	76	11	ionization	ionization	NOUN
iajs-3500	76	12	potential	potential	NOUN
iajs-3500	76	13	relates	relate	VERB
iajs-3500	76	14	to	to	ADP
iajs-3500	76	15	the	the	DET
iajs-3500	76	16	homo	homo	NOUN
iajs-3500	76	17	energy	energy	NOUN
iajs-3500	76	18	.	.	PUNCT
iajs-3500	77	1	this	this	DET
iajs-3500	77	2	work	work	NOUN
iajs-3500	77	3	examined	examine	VERB
iajs-3500	77	4	the	the	DET
iajs-3500	77	5	homolumo	homolumo	ADJ
iajs-3500	77	6	distributions	distribution	NOUN
iajs-3500	77	7	,	,	PUNCT
iajs-3500	77	8	their	their	PRON
iajs-3500	77	9	energies	energy	NOUN
iajs-3500	77	10	in	in	ADP
iajs-3500	77	11	ev	ev	ADJ
iajs-3500	77	12	units	unit	NOUN
iajs-3500	77	13	,	,	PUNCT
iajs-3500	77	14	and	and	CCONJ
iajs-3500	77	15	the	the	DET
iajs-3500	77	16	corresponding	corresponding	ADJ
iajs-3500	77	17	quantum	quantum	ADJ
iajs-3500	77	18	chemical	chemical	NOUN
iajs-3500	77	19	descriptors	descriptor	NOUN
iajs-3500	77	20	of	of	ADP
iajs-3500	77	21	compounds	compound	NOUN
iajs-3500	77	22	(	(	PUNCT
iajs-3500	77	23	a	a	PRON
iajs-3500	77	24	,	,	PUNCT
iajs-3500	77	25	b	b	NOUN
iajs-3500	77	26	,	,	PUNCT
iajs-3500	77	27	c	c	NOUN
iajs-3500	77	28	,	,	PUNCT
iajs-3500	77	29	d	d	NOUN
iajs-3500	77	30	,	,	PUNCT
iajs-3500	77	31	and	and	CCONJ
iajs-3500	77	32	e	e	NOUN
iajs-3500	77	33	)	)	PUNCT
iajs-3500	77	34	.	.	PUNCT
iajs-3500	78	1	the	the	DET
iajs-3500	78	2	quantum	quantum	ADJ
iajs-3500	78	3	chemical	chemical	NOUN
iajs-3500	78	4	descriptors	descriptor	NOUN
iajs-3500	78	5	of	of	ADP
iajs-3500	78	6	these	these	DET
iajs-3500	78	7	molecules	molecule	NOUN
iajs-3500	78	8	were	be	AUX
iajs-3500	78	9	computed	compute	VERB
iajs-3500	78	10	using	use	VERB
iajs-3500	78	11	the	the	DET
iajs-3500	78	12	dft	dft	PROPN
iajs-3500	78	13	/	/	SYM
iajs-3500	78	14	b3lyp	b3lyp	PROPN
iajs-3500	78	15	approach	approach	NOUN
iajs-3500	78	16	and	and	CCONJ
iajs-3500	78	17	the	the	DET
iajs-3500	78	18	basis	basis	NOUN
iajs-3500	78	19	set	set	VERB
iajs-3500	78	20	6	6	NUM
iajs-3500	78	21	-	-	PUNCT
iajs-3500	78	22	311+g	311+g	NOUN
iajs-3500	78	23	.	.	PUNCT
iajs-3500	79	1	computational	computational	ADJ
iajs-3500	79	2	chemistry	chemistry	NOUN
iajs-3500	79	3	has	have	AUX
iajs-3500	79	4	predicted	predict	VERB
iajs-3500	79	5	five	five	NUM
iajs-3500	79	6	active	active	ADJ
iajs-3500	79	7	compounds	compound	NOUN
iajs-3500	79	8	,	,	PUNCT
iajs-3500	79	9	as	as	SCONJ
iajs-3500	79	10	shown	show	VERB
iajs-3500	79	11	in	in	ADP
iajs-3500	79	12	figure	figure	NOUN
iajs-3500	79	13	2	2	NUM
iajs-3500	79	14	.	.	PUNCT
iajs-3500	80	1	these	these	DET
iajs-3500	80	2	compounds	compound	NOUN
iajs-3500	80	3	can	can	AUX
iajs-3500	80	4	be	be	AUX
iajs-3500	80	5	further	far	ADV
iajs-3500	80	6	evaluated	evaluate	VERB
iajs-3500	80	7	experimentally	experimentally	ADV
iajs-3500	80	8	for	for	ADP
iajs-3500	80	9	their	their	PRON
iajs-3500	80	10	antibacterial	antibacterial	ADJ
iajs-3500	80	11	activity	activity	NOUN
iajs-3500	80	12	.	.	PUNCT
iajs-3500	81	1	r	r	NOUN
iajs-3500	81	2	group	group	NOUN
iajs-3500	81	3	c	c	PROPN
iajs-3500	81	4	b	b	PROPN
iajs-3500	81	5	a	a	DET
iajs-3500	81	6	e	e	NOUN
iajs-3500	81	7	d	d	NOUN
iajs-3500	81	8	figure	figure	NOUN
iajs-3500	81	9	2	2	NUM
iajs-3500	81	10	.	.	PUNCT
iajs-3500	81	11	an	an	DET
iajs-3500	81	12	overview	overview	NOUN
iajs-3500	81	13	of	of	ADP
iajs-3500	81	14	quinoline	quinoline	NOUN
iajs-3500	81	15	derivatives	derivative	NOUN
iajs-3500	81	16	active	active	ADJ
iajs-3500	81	17	.	.	PUNCT
iajs-3500	82	1	the	the	DET
iajs-3500	82	2	aim	aim	NOUN
iajs-3500	82	3	is	be	AUX
iajs-3500	82	4	to	to	PART
iajs-3500	82	5	investigate	investigate	VERB
iajs-3500	82	6	the	the	DET
iajs-3500	82	7	connection	connection	NOUN
iajs-3500	82	8	and	and	CCONJ
iajs-3500	82	9	correlation	correlation	NOUN
iajs-3500	82	10	between	between	ADP
iajs-3500	82	11	the	the	DET
iajs-3500	82	12	physicochemical	physicochemical	ADJ
iajs-3500	82	13	and	and	CCONJ
iajs-3500	82	14	biological	biological	ADJ
iajs-3500	82	15	characteristics	characteristic	NOUN
iajs-3500	82	16	of	of	ADP
iajs-3500	82	17	synthesized	synthesize	VERB
iajs-3500	82	18	molecules	molecule	NOUN
iajs-3500	82	19	and	and	CCONJ
iajs-3500	82	20	their	their	PRON
iajs-3500	82	21	structural	structural	ADJ
iajs-3500	82	22	characteristics	characteristic	NOUN
iajs-3500	82	23	.	.	PUNCT
iajs-3500	83	1	we	we	PRON
iajs-3500	83	2	used	use	VERB
iajs-3500	83	3	gaussian	gaussian	NOUN
iajs-3500	83	4	09	09	NUM
iajs-3500	83	5	's	's	PART
iajs-3500	83	6	implementation	implementation	NOUN
iajs-3500	83	7	of	of	ADP
iajs-3500	83	8	the	the	DET
iajs-3500	83	9	6	6	NUM
iajs-3500	83	10	-	-	PUNCT
iajs-3500	83	11	311+g	311+g	NOUN
iajs-3500	83	12	(	(	PUNCT
iajs-3500	83	13	d	d	NOUN
iajs-3500	83	14	,	,	PUNCT
iajs-3500	83	15	p	p	NOUN
iajs-3500	83	16	)	)	PUNCT
iajs-3500	83	17	basis	basis	NOUN
iajs-3500	83	18	set	set	NOUN
iajs-3500	83	19	and	and	CCONJ
iajs-3500	83	20	the	the	DET
iajs-3500	83	21	gauss	gauss	ADJ
iajs-3500	83	22	view	view	NOUN
iajs-3500	83	23	6.0	6.0	NUM
iajs-3500	83	24	program	program	NOUN
iajs-3500	83	25	suite	suite	NOUN
iajs-3500	83	26	to	to	PART
iajs-3500	83	27	optimize	optimize	VERB
iajs-3500	83	28	the	the	DET
iajs-3500	83	29	ground	ground	NOUN
iajs-3500	83	30	state	state	NOUN
iajs-3500	83	31	molecular	molecular	ADJ
iajs-3500	83	32	geometry	geometry	NOUN
iajs-3500	83	33	of	of	ADP
iajs-3500	83	34	the	the	DET
iajs-3500	83	35	(	(	PUNCT
iajs-3500	83	36	a	a	PROPN
iajs-3500	83	37	,	,	PUNCT
iajs-3500	83	38	b	b	NOUN
iajs-3500	83	39	,	,	PUNCT
iajs-3500	83	40	c	c	NOUN
iajs-3500	83	41	,	,	PUNCT
iajs-3500	83	42	d	d	NOUN
iajs-3500	83	43	,	,	PUNCT
iajs-3500	83	44	e	e	NOUN
iajs-3500	83	45	)	)	PUNCT
iajs-3500	83	46	molecules	molecule	NOUN
iajs-3500	84	1	[	[	X
iajs-3500	84	2	30	30	NUM
iajs-3500	84	3	]	]	PUNCT
iajs-3500	84	4	.	.	PUNCT
iajs-3500	85	1	density	density	NOUN
iajs-3500	85	2	functional	functional	ADJ
iajs-3500	85	3	theory	theory	NOUN
iajs-3500	85	4	,	,	PUNCT
iajs-3500	85	5	a	a	DET
iajs-3500	85	6	method	method	NOUN
iajs-3500	85	7	of	of	ADP
iajs-3500	85	8	optimization	optimization	NOUN
iajs-3500	85	9	,	,	PUNCT
iajs-3500	85	10	yields	yield	VERB
iajs-3500	85	11	the	the	DET
iajs-3500	85	12	optimized	optimize	VERB
iajs-3500	85	13	structure	structure	NOUN
iajs-3500	85	14	,	,	PUNCT
iajs-3500	85	15	homo	homo	NOUN
iajs-3500	85	16	,	,	PUNCT
iajs-3500	85	17	and	and	CCONJ
iajs-3500	85	18	lomo	lomo	NOUN
iajs-3500	85	19	of	of	ADP
iajs-3500	85	20	compounds	compound	NOUN
iajs-3500	85	21	(	(	PUNCT
iajs-3500	85	22	a	a	DET
iajs-3500	85	23	–	–	PUNCT
iajs-3500	85	24	e	e	NOUN
iajs-3500	85	25	)	)	PUNCT
iajs-3500	85	26	as	as	SCONJ
iajs-3500	85	27	shown	show	VERB
iajs-3500	85	28	in	in	ADP
iajs-3500	85	29	figure	figure	NOUN
iajs-3500	85	30	3	3	NUM
iajs-3500	85	31	.	.	PUNCT
iajs-3500	85	32	ihjpas	ihjpas	PROPN
iajs-3500	85	33	.	.	PUNCT
iajs-3500	86	1	2024	2024	NUM
iajs-3500	86	2	,	,	PUNCT
iajs-3500	86	3	37(4	37(4	NOUN
iajs-3500	86	4	)	)	PUNCT
iajs-3500	86	5	301	301	NUM
iajs-3500	86	6	figure	figure	NOUN
iajs-3500	86	7	3	3	NUM
iajs-3500	86	8	.	.	PUNCT
iajs-3500	86	9	optimized	optimize	VERB
iajs-3500	86	10	structure	structure	NOUN
iajs-3500	86	11	,	,	PUNCT
iajs-3500	86	12	homo	homo	NOUN
iajs-3500	86	13	,	,	PUNCT
iajs-3500	86	14	and	and	CCONJ
iajs-3500	86	15	lomo	lomo	NOUN
iajs-3500	86	16	of	of	ADP
iajs-3500	86	17	compounds	compound	NOUN
iajs-3500	86	18	(	(	PUNCT
iajs-3500	86	19	a	a	DET
iajs-3500	86	20	-	-	PUNCT
iajs-3500	86	21	e	e	NOUN
iajs-3500	86	22	)	)	PUNCT
iajs-3500	86	23	obtained	obtain	VERB
iajs-3500	86	24	from	from	ADP
iajs-3500	86	25	density	density	NOUN
iajs-3500	86	26	functional	functional	ADJ
iajs-3500	86	27	theory	theory	NOUN
iajs-3500	86	28	.	.	PUNCT
iajs-3500	87	1	homo	homo	NOUN
iajs-3500	87	2	(	(	PUNCT
iajs-3500	87	3	highest	highest	ADV
iajs-3500	87	4	occupied	occupy	VERB
iajs-3500	87	5	molecular	molecular	ADJ
iajs-3500	87	6	orbital	orbital	NOUN
iajs-3500	87	7	)	)	PUNCT
iajs-3500	87	8	and	and	CCONJ
iajs-3500	87	9	lumo	lumo	NOUN
iajs-3500	87	10	(	(	PUNCT
iajs-3500	87	11	lowest	lowest	ADV
iajs-3500	87	12	unoccupied	unoccupied	ADJ
iajs-3500	87	13	molecular	molecular	ADJ
iajs-3500	87	14	orbital	orbital	NOUN
iajs-3500	87	15	):	):	PUNCT
iajs-3500	87	16	for	for	ADP
iajs-3500	87	17	chemists	chemist	NOUN
iajs-3500	87	18	and	and	CCONJ
iajs-3500	87	19	physicists	physicist	NOUN
iajs-3500	87	20	,	,	PUNCT
iajs-3500	87	21	these	these	DET
iajs-3500	87	22	electronic	electronic	ADJ
iajs-3500	87	23	characteristics	characteristic	NOUN
iajs-3500	87	24	were	be	AUX
iajs-3500	87	25	crucial	crucial	ADJ
iajs-3500	87	26	.	.	PUNCT
iajs-3500	88	1	the	the	DET
iajs-3500	88	2	innermaximum	innermaximum	ADJ
iajs-3500	88	3	orbital	orbital	NOUN
iajs-3500	88	4	,	,	PUNCT
iajs-3500	88	5	known	know	VERB
iajs-3500	88	6	as	as	ADP
iajs-3500	88	7	the	the	DET
iajs-3500	88	8	lumo	lumo	NOUN
iajs-3500	88	9	,	,	PUNCT
iajs-3500	88	10	is	be	AUX
iajs-3500	88	11	described	describe	VERB
iajs-3500	88	12	as	as	ADP
iajs-3500	88	13	an	an	DET
iajs-3500	88	14	inner	inner	ADJ
iajs-3500	88	15	-	-	PUNCT
iajs-3500	88	16	maximum	maximum	NOUN
iajs-3500	88	17	orbital	orbital	NOUN
iajs-3500	88	18	where	where	SCONJ
iajs-3500	88	19	electrons	electron	NOUN
iajs-3500	88	20	can	can	AUX
iajs-3500	88	21	just	just	ADV
iajs-3500	88	22	be	be	AUX
iajs-3500	88	23	accepted	accept	VERB
iajs-3500	88	24	[	[	X
iajs-3500	88	25	31	31	NUM
iajs-3500	88	26	]	]	PUNCT
iajs-3500	88	27	.	.	PUNCT
iajs-3500	89	1	a	a	DET
iajs-3500	89	2	ehomo=0.23976	ehomo=0.23976	NOUN
iajs-3500	89	3	gap(∆e)=	gap(∆e)=	NOUN
iajs-3500	89	4	0.1418	0.1418	NUM
iajs-3500	89	5	elomo=0.09796	elomo=0.09796	ADP
iajs-3500	89	6	b	b	X
iajs-3500	89	7	ehomo=0.23664	ehomo=0.23664	X
iajs-3500	89	8	gap(∆e)=	gap(∆e)=	NOUN
iajs-3500	89	9	0.1472	0.1472	NUM
iajs-3500	90	1	elomo=0.08944	elomo=0.08944	NOUN
iajs-3500	90	2	c	c	AUX
iajs-3500	90	3	ehomo=0.23296	ehomo=0.23296	NOUN
iajs-3500	90	4	gap(∆e)=	gap(∆e)=	VERB
iajs-3500	90	5	0.1609	0.1609	NUM
iajs-3500	90	6	elomo=0.07206	elomo=0.07206	NOUN
iajs-3500	90	7	d	d	NOUN
iajs-3500	90	8	ehomo=0.20746	ehomo=0.20746	PRON
iajs-3500	90	9	gap(∆e)=	gap(∆e)=	PROPN
iajs-3500	90	10	0.138	0.138	NUM
iajs-3500	90	11	elomo=0.06941	elomo=0.06941	ADP
iajs-3500	90	12	e	e	PART
iajs-3500	90	13	ehomo=0.22457	ehomo=0.22457	PROPN
iajs-3500	90	14	gap(∆e)=	gap(∆e)=	VERB
iajs-3500	90	15	0.130	0.130	NUM
iajs-3500	90	16	elomo=0.09442	elomo=0.09442	PRON
iajs-3500	90	17	ihjpas	ihjpa	NOUN
iajs-3500	90	18	.	.	PUNCT
iajs-3500	91	1	2024	2024	NUM
iajs-3500	91	2	,	,	PUNCT
iajs-3500	91	3	37(4	37(4	NOUN
iajs-3500	91	4	)	)	PUNCT
iajs-3500	91	5	302	302	NUM
iajs-3500	91	6	homo	homo	NOUN
iajs-3500	91	7	stands	stand	VERB
iajs-3500	91	8	for	for	ADP
iajs-3500	91	9	the	the	DET
iajs-3500	91	10	ability	ability	NOUN
iajs-3500	91	11	to	to	PART
iajs-3500	91	12	give	give	VERB
iajs-3500	91	13	an	an	DET
iajs-3500	91	14	electron	electron	NOUN
iajs-3500	91	15	,	,	PUNCT
iajs-3500	91	16	while	while	SCONJ
iajs-3500	91	17	lumo	lumo	NOUN
iajs-3500	91	18	,	,	PUNCT
iajs-3500	91	19	an	an	DET
iajs-3500	91	20	electron	electron	NOUN
iajs-3500	91	21	acceptor	acceptor	NOUN
iajs-3500	91	22	,	,	PUNCT
iajs-3500	91	23	stands	stand	VERB
iajs-3500	91	24	for	for	ADP
iajs-3500	91	25	the	the	DET
iajs-3500	91	26	ability	ability	NOUN
iajs-3500	91	27	to	to	PART
iajs-3500	91	28	receive	receive	VERB
iajs-3500	91	29	an	an	DET
iajs-3500	91	30	electron	electron	NOUN
iajs-3500	91	31	.	.	PUNCT
iajs-3500	92	1	the	the	DET
iajs-3500	92	2	energy	energy	NOUN
iajs-3500	92	3	gap	gap	NOUN
iajs-3500	92	4	between	between	ADP
iajs-3500	92	5	homo	homo	NOUN
iajs-3500	92	6	and	and	CCONJ
iajs-3500	92	7	lumo	lumo	NOUN
iajs-3500	92	8	governs	govern	VERB
iajs-3500	92	9	the	the	DET
iajs-3500	92	10	kinetic	kinetic	ADJ
iajs-3500	92	11	stability	stability	NOUN
iajs-3500	92	12	,	,	PUNCT
iajs-3500	92	13	chemical	chemical	NOUN
iajs-3500	92	14	reactivity	reactivity	NOUN
iajs-3500	92	15	,	,	PUNCT
iajs-3500	92	16	and	and	CCONJ
iajs-3500	92	17	chemical	chemical	ADJ
iajs-3500	92	18	hardness	hardness	NOUN
iajs-3500	92	19	-	-	PUNCT
iajs-3500	92	20	softness	softness	NOUN
iajs-3500	92	21	of	of	ADP
iajs-3500	92	22	a	a	DET
iajs-3500	92	23	molecule	molecule	NOUN
iajs-3500	92	24	[	[	X
iajs-3500	92	25	32	32	NUM
iajs-3500	92	26	]	]	PUNCT
iajs-3500	92	27	.	.	PUNCT
iajs-3500	93	1	the	the	DET
iajs-3500	93	2	homo	homo	NOUN
iajs-3500	93	3	-	-	PUNCT
iajs-3500	93	4	lumo	lumo	NOUN
iajs-3500	93	5	energy	energy	NOUN
iajs-3500	93	6	gap	gap	NOUN
iajs-3500	93	7	of	of	ADP
iajs-3500	93	8	quinoline	quinoline	NOUN
iajs-3500	93	9	has	have	AUX
iajs-3500	93	10	been	be	AUX
iajs-3500	93	11	estimated	estimate	VERB
iajs-3500	93	12	to	to	PART
iajs-3500	93	13	be	be	AUX
iajs-3500	93	14	at	at	ADP
iajs-3500	93	15	the	the	DET
iajs-3500	93	16	dft	dft	NOUN
iajs-3500	93	17	level	level	NOUN
iajs-3500	93	18	.	.	PUNCT
iajs-3500	94	1	figure	figure	NOUN
iajs-3500	94	2	3	3	NUM
iajs-3500	94	3	shows	show	VERB
iajs-3500	94	4	the	the	DET
iajs-3500	94	5	molecular	molecular	ADJ
iajs-3500	94	6	orbitals	orbital	NOUN
iajs-3500	94	7	and	and	CCONJ
iajs-3500	94	8	atomic	atomic	ADJ
iajs-3500	94	9	orbital	orbital	ADJ
iajs-3500	94	10	compositions	composition	NOUN
iajs-3500	94	11	.	.	PUNCT
iajs-3500	95	1	based	base	VERB
iajs-3500	95	2	on	on	ADP
iajs-3500	95	3	the	the	DET
iajs-3500	95	4	results	result	NOUN
iajs-3500	95	5	mentioned	mention	VERB
iajs-3500	95	6	in	in	ADP
iajs-3500	95	7	table	table	NOUN
iajs-3500	95	8	1	1	NUM
iajs-3500	95	9	,	,	PUNCT
iajs-3500	95	10	compound	compound	NOUN
iajs-3500	95	11	e	e	NOUN
iajs-3500	95	12	(	(	PUNCT
iajs-3500	95	13	∆e	∆e	PROPN
iajs-3500	95	14	gap=	gap=	PROPN
iajs-3500	95	15	0.130	0.130	NUM
iajs-3500	95	16	ev	ev	PRON
iajs-3500	95	17	)	)	PUNCT
iajs-3500	95	18	is	be	AUX
iajs-3500	95	19	the	the	DET
iajs-3500	95	20	compound	compound	NOUN
iajs-3500	95	21	with	with	ADP
iajs-3500	95	22	the	the	DET
iajs-3500	95	23	lowest	low	ADJ
iajs-3500	95	24	energy	energy	NOUN
iajs-3500	95	25	gap	gap	NOUN
iajs-3500	95	26	.	.	PUNCT
iajs-3500	96	1	this	this	PRON
iajs-3500	96	2	allows	allow	VERB
iajs-3500	96	3	the	the	DET
iajs-3500	96	4	molecules	molecule	NOUN
iajs-3500	96	5	with	with	ADP
iajs-3500	96	6	the	the	DET
iajs-3500	96	7	shortest	short	ADJ
iajs-3500	96	8	distance	distance	NOUN
iajs-3500	96	9	to	to	PART
iajs-3500	96	10	be	be	AUX
iajs-3500	96	11	the	the	DET
iajs-3500	96	12	softest	soft	ADJ
iajs-3500	96	13	.	.	PUNCT
iajs-3500	97	1	compound	compound	NOUN
iajs-3500	97	2	c	c	NOUN
iajs-3500	97	3	(	(	PUNCT
iajs-3500	97	4	∆e	∆e	PROPN
iajs-3500	97	5	gap=	gap=	PROPN
iajs-3500	97	6	0.1609	0.1609	NUM
iajs-3500	97	7	ev	ev	PRON
iajs-3500	97	8	)	)	PUNCT
iajs-3500	97	9	is	be	AUX
iajs-3500	97	10	the	the	DET
iajs-3500	97	11	compound	compound	NOUN
iajs-3500	97	12	that	that	PRON
iajs-3500	97	13	has	have	VERB
iajs-3500	97	14	the	the	DET
iajs-3500	97	15	largest	large	ADJ
iajs-3500	97	16	energy	energy	NOUN
iajs-3500	97	17	gap	gap	NOUN
iajs-3500	97	18	.	.	PUNCT
iajs-3500	98	1	compound	compound	NOUN
iajs-3500	98	2	d	d	PROPN
iajs-3500	98	3	has	have	VERB
iajs-3500	98	4	the	the	DET
iajs-3500	98	5	largest	large	ADJ
iajs-3500	98	6	homo	homo	NOUN
iajs-3500	98	7	energy	energy	NOUN
iajs-3500	98	8	(	(	PUNCT
iajs-3500	98	9	ehomo=	ehomo=	X
iajs-3500	98	10	-0.207	-0.207	X
iajs-3500	98	11	ev	ev	NOUN
iajs-3500	98	12	)	)	PUNCT
iajs-3500	98	13	.	.	PUNCT
iajs-3500	99	1	its	its	PRON
iajs-3500	99	2	higher	high	ADJ
iajs-3500	99	3	energy	energy	NOUN
iajs-3500	99	4	allows	allow	VERB
iajs-3500	99	5	it	it	PRON
iajs-3500	99	6	to	to	PART
iajs-3500	99	7	be	be	AUX
iajs-3500	99	8	the	the	DET
iajs-3500	99	9	strongest	strong	ADJ
iajs-3500	99	10	electron	electron	NOUN
iajs-3500	99	11	donor	donor	NOUN
iajs-3500	99	12	.	.	PUNCT
iajs-3500	100	1	furthermore	furthermore	ADV
iajs-3500	100	2	,	,	PUNCT
iajs-3500	100	3	compound	compound	VERB
iajs-3500	100	4	a	a	PRON
iajs-3500	100	5	(	(	PUNCT
iajs-3500	100	6	elumo=	elumo=	NUM
iajs-3500	100	7	0.097	0.097	NUM
iajs-3500	100	8	ev	ev	NOUN
iajs-3500	100	9	)	)	PUNCT
iajs-3500	100	10	has	have	VERB
iajs-3500	100	11	the	the	DET
iajs-3500	100	12	lowest	low	ADJ
iajs-3500	100	13	lumo	lumo	NOUN
iajs-3500	100	14	energy	energy	NOUN
iajs-3500	100	15	,	,	PUNCT
iajs-3500	100	16	indicating	indicate	VERB
iajs-3500	100	17	that	that	SCONJ
iajs-3500	100	18	it	it	PRON
iajs-3500	100	19	may	may	AUX
iajs-3500	100	20	be	be	AUX
iajs-3500	100	21	the	the	DET
iajs-3500	100	22	strongest	strong	ADJ
iajs-3500	100	23	electron	electron	NOUN
iajs-3500	100	24	acceptor	acceptor	NOUN
iajs-3500	100	25	.	.	PUNCT
iajs-3500	101	1	the	the	DET
iajs-3500	101	2	homo	homo	NOUN
iajs-3500	101	3	and	and	CCONJ
iajs-3500	101	4	lumo	lumo	NOUN
iajs-3500	101	5	electron	electron	NOUN
iajs-3500	101	6	orbital	orbital	ADJ
iajs-3500	101	7	energies	energy	NOUN
iajs-3500	101	8	relate	relate	VERB
iajs-3500	101	9	to	to	ADP
iajs-3500	101	10	both	both	PRON
iajs-3500	101	11	ip	ip	ADJ
iajs-3500	101	12	(	(	PUNCT
iajs-3500	101	13	potential	potential	ADJ
iajs-3500	101	14	ionization	ionization	NOUN
iajs-3500	101	15	)	)	PUNCT
iajs-3500	101	16	and	and	CCONJ
iajs-3500	101	17	ea	ea	X
iajs-3500	101	18	(	(	PUNCT
iajs-3500	101	19	electron	electron	NOUN
iajs-3500	101	20	affinity	affinity	NOUN
iajs-3500	101	21	)	)	PUNCT
iajs-3500	101	22	,	,	PUNCT
iajs-3500	101	23	respectively	respectively	ADV
iajs-3500	101	24	.	.	PUNCT
iajs-3500	102	1	compound	compound	NOUN
iajs-3500	102	2	d	d	PROPN
iajs-3500	102	3	has	have	VERB
iajs-3500	102	4	the	the	DET
iajs-3500	102	5	lowest	low	ADJ
iajs-3500	102	6	potential	potential	ADJ
iajs-3500	102	7	ionization	ionization	NOUN
iajs-3500	102	8	value	value	NOUN
iajs-3500	102	9	(	(	PUNCT
iajs-3500	102	10	ip	ip	NOUN
iajs-3500	102	11	=	=	NOUN
iajs-3500	102	12	0.207	0.207	NUM
iajs-3500	102	13	ev	ev	NOUN
iajs-3500	102	14	)	)	PUNCT
iajs-3500	102	15	,	,	PUNCT
iajs-3500	102	16	rendering	render	VERB
iajs-3500	102	17	it	it	PRON
iajs-3500	102	18	the	the	DET
iajs-3500	102	19	best	good	ADJ
iajs-3500	102	20	electron	electron	NOUN
iajs-3500	102	21	donor	donor	NOUN
iajs-3500	102	22	.	.	PUNCT
iajs-3500	103	1	compound	compound	VERB
iajs-3500	103	2	a	a	PRON
iajs-3500	103	3	has	have	VERB
iajs-3500	103	4	the	the	DET
iajs-3500	103	5	highest	high	ADJ
iajs-3500	103	6	electron	electron	NOUN
iajs-3500	103	7	affinity	affinity	NOUN
iajs-3500	103	8	value	value	NOUN
iajs-3500	103	9	(	(	PUNCT
iajs-3500	103	10	ea=	ea=	PROPN
iajs-3500	103	11	0.09	0.09	NUM
iajs-3500	103	12	ev	ev	NOUN
iajs-3500	103	13	)	)	PUNCT
iajs-3500	103	14	,	,	PUNCT
iajs-3500	103	15	so	so	SCONJ
iajs-3500	103	16	it	it	PRON
iajs-3500	103	17	would	would	AUX
iajs-3500	103	18	be	be	AUX
iajs-3500	103	19	the	the	DET
iajs-3500	103	20	best	good	ADJ
iajs-3500	103	21	acceptor	acceptor	NOUN
iajs-3500	103	22	of	of	ADP
iajs-3500	103	23	electrons	electron	NOUN
iajs-3500	103	24	.	.	PUNCT
iajs-3500	104	1	the	the	DET
iajs-3500	104	2	chemical	chemical	NOUN
iajs-3500	104	3	reactivity	reactivity	NOUN
iajs-3500	104	4	of	of	ADP
iajs-3500	104	5	a	a	DET
iajs-3500	104	6	molecule	molecule	NOUN
iajs-3500	104	7	varies	vary	VERB
iajs-3500	104	8	depending	depend	VERB
iajs-3500	104	9	on	on	ADP
iajs-3500	104	10	its	its	PRON
iajs-3500	104	11	chemical	chemical	NOUN
iajs-3500	104	12	structure	structure	NOUN
iajs-3500	104	13	.	.	PUNCT
iajs-3500	105	1	compound	compound	NOUN
iajs-3500	105	2	e	e	PROPN
iajs-3500	105	3	has	have	VERB
iajs-3500	105	4	the	the	DET
iajs-3500	105	5	lowest	low	ADJ
iajs-3500	105	6	molecular	molecular	ADJ
iajs-3500	105	7	hardness	hardness	NOUN
iajs-3500	105	8	(	(	PUNCT
iajs-3500	105	9	softness	softness	NOUN
iajs-3500	105	10	)	)	PUNCT
iajs-3500	105	11	value	value	NOUN
iajs-3500	105	12	among	among	ADP
iajs-3500	105	13	other	other	ADJ
iajs-3500	105	14	molecules	molecule	NOUN
iajs-3500	105	15	(	(	PUNCT
iajs-3500	105	16	ƞ=	ƞ=	ADV
iajs-3500	105	17	0.065	0.065	NUM
iajs-3500	105	18	ev	ev	VERB
iajs-3500	105	19	,	,	PUNCT
iajs-3500	105	20	s=	s=	NOUN
iajs-3500	105	21	2.207	2.207	NUM
iajs-3500	105	22	ev	ev	NOUN
iajs-3500	105	23	)	)	PUNCT
iajs-3500	105	24	.	.	PUNCT
iajs-3500	106	1	the	the	DET
iajs-3500	106	2	smallest	small	ADJ
iajs-3500	106	3	orbital	orbital	ADJ
iajs-3500	106	4	energy	energy	NOUN
iajs-3500	106	5	gap	gap	NOUN
iajs-3500	106	6	(	(	PUNCT
iajs-3500	106	7	∆e=	∆e=	VERB
iajs-3500	106	8	0.130	0.130	NUM
iajs-3500	106	9	ev	ev	NOUN
iajs-3500	106	10	)	)	PUNCT
iajs-3500	106	11	of	of	ADP
iajs-3500	106	12	e	e	PROPN
iajs-3500	106	13	leads	lead	VERB
iajs-3500	106	14	to	to	ADP
iajs-3500	106	15	the	the	DET
iajs-3500	106	16	greatest	great	ADJ
iajs-3500	106	17	chemical	chemical	NOUN
iajs-3500	106	18	reactivity	reactivity	NOUN
iajs-3500	106	19	and	and	CCONJ
iajs-3500	106	20	the	the	DET
iajs-3500	106	21	least	least	ADJ
iajs-3500	106	22	kinetic	kinetic	ADJ
iajs-3500	106	23	stability	stability	NOUN
iajs-3500	106	24	as	as	ADP
iajs-3500	106	25	"	"	PUNCT
iajs-3500	106	26	the	the	DET
iajs-3500	106	27	softest	soft	ADJ
iajs-3500	106	28	molecule	molecule	NOUN
iajs-3500	106	29	.	.	PUNCT
iajs-3500	106	30	"	"	PUNCT
iajs-3500	106	31	.	.	PUNCT
iajs-3500	107	1	it	it	PRON
iajs-3500	107	2	has	have	AUX
iajs-3500	107	3	been	be	AUX
iajs-3500	107	4	compared	compare	VERB
iajs-3500	107	5	orbital	orbital	ADJ
iajs-3500	107	6	energies	energy	NOUN
iajs-3500	107	7	when	when	SCONJ
iajs-3500	107	8	considering	consider	VERB
iajs-3500	107	9	a	a	DET
iajs-3500	107	10	compound	compound	NOUN
iajs-3500	107	11	's	's	PART
iajs-3500	107	12	chemical	chemical	NOUN
iajs-3500	107	13	reactivity	reactivity	NOUN
iajs-3500	107	14	.	.	PUNCT
iajs-3500	108	1	the	the	DET
iajs-3500	108	2	orbital	orbital	ADJ
iajs-3500	108	3	homo	homo	NOUN
iajs-3500	108	4	has	have	VERB
iajs-3500	108	5	a	a	DET
iajs-3500	108	6	higher	high	ADJ
iajs-3500	108	7	energy	energy	NOUN
iajs-3500	108	8	and	and	CCONJ
iajs-3500	108	9	serves	serve	VERB
iajs-3500	108	10	as	as	ADP
iajs-3500	108	11	an	an	DET
iajs-3500	108	12	electron	electron	NOUN
iajs-3500	108	13	donor	donor	NOUN
iajs-3500	108	14	.	.	PUNCT
iajs-3500	109	1	the	the	DET
iajs-3500	109	2	orbital	orbital	ADJ
iajs-3500	109	3	lumo	lumo	NOUN
iajs-3500	109	4	acts	act	VERB
iajs-3500	109	5	as	as	ADP
iajs-3500	109	6	an	an	DET
iajs-3500	109	7	acceptor	acceptor	NOUN
iajs-3500	109	8	for	for	ADP
iajs-3500	109	9	the	the	DET
iajs-3500	109	10	less	less	ADV
iajs-3500	109	11	energetic	energetic	ADJ
iajs-3500	109	12	electron	electron	NOUN
iajs-3500	109	13	.	.	PUNCT
iajs-3500	110	1	table	table	NOUN
iajs-3500	110	2	1	1	NUM
iajs-3500	110	3	shows	show	VERB
iajs-3500	110	4	that	that	SCONJ
iajs-3500	110	5	the	the	DET
iajs-3500	110	6	hardness	hardness	NOUN
iajs-3500	110	7	value	value	NOUN
iajs-3500	110	8	(	(	PUNCT
iajs-3500	110	9	a	a	DET
iajs-3500	110	10	bigger	big	ADJ
iajs-3500	110	11	difference	difference	NOUN
iajs-3500	110	12	between	between	ADP
iajs-3500	110	13	the	the	DET
iajs-3500	110	14	homo	homo	NOUN
iajs-3500	110	15	and	and	CCONJ
iajs-3500	110	16	lumo	lumo	NOUN
iajs-3500	110	17	energies	energy	NOUN
iajs-3500	110	18	)	)	PUNCT
iajs-3500	110	19	of	of	ADP
iajs-3500	110	20	the	the	DET
iajs-3500	110	21	final	final	ADJ
iajs-3500	110	22	products	product	NOUN
iajs-3500	110	23	makes	make	VERB
iajs-3500	110	24	them	they	PRON
iajs-3500	110	25	more	more	ADV
iajs-3500	110	26	stable	stable	ADJ
iajs-3500	110	27	,	,	PUNCT
iajs-3500	110	28	along	along	ADP
iajs-3500	110	29	with	with	ADP
iajs-3500	110	30	the	the	DET
iajs-3500	110	31	intermediates	intermediate	NOUN
iajs-3500	110	32	.	.	PUNCT
iajs-3500	111	1	table1	table1	PROPN
iajs-3500	111	2	.	.	PUNCT
iajs-3500	112	1	quantum	quantum	ADJ
iajs-3500	112	2	chemical	chemical	NOUN
iajs-3500	112	3	factors	factor	NOUN
iajs-3500	112	4	of	of	ADP
iajs-3500	112	5	compound	compound	NOUN
iajs-3500	112	6	.	.	PUNCT
iajs-3500	113	1	e	e	X
iajs-3500	114	1	d	d	X
iajs-3500	114	2	c	c	PROPN
iajs-3500	114	3	b	b	PROPN
iajs-3500	114	4	a	a	DET
iajs-3500	114	5	qualities	quality	NOUN
iajs-3500	114	6	-0.09442	-0.09442	VERB
iajs-3500	114	7	-0.06941	-0.06941	PROPN
iajs-3500	114	8	-0.07206	-0.07206	PROPN
iajs-3500	114	9	-0.08944	-0.08944	PROPN
iajs-3500	114	10	-0.09796	-0.09796	PROPN
iajs-3500	114	11	lumo	lumo	ADJ
iajs-3500	114	12	-0.22457	-0.22457	NOUN
iajs-3500	114	13	-0.20746	-0.20746	NOUN
iajs-3500	114	14	-0.23296	-0.23296	NOUN
iajs-3500	114	15	-0.23664	-0.23664	PUNCT
iajs-3500	114	16	-0.23976	-0.23976	VERB
iajs-3500	114	17	homo	homo	NOUN
iajs-3500	114	18	0.130	0.130	NUM
iajs-3500	114	19	0.138	0.138	NUM
iajs-3500	114	20	0.1609	0.1609	NUM
iajs-3500	114	21	0.1472	0.1472	NUM
iajs-3500	114	22	0.1418	0.1418	NUM
iajs-3500	114	23	gap	gap	NOUN
iajs-3500	114	24	0.22457	0.22457	NUM
iajs-3500	114	25	0.20746	0.20746	NUM
iajs-3500	114	26	0.23296	0.23296	NUM
iajs-3500	114	27	0.23664	0.23664	NUM
iajs-3500	114	28	0.23976	0.23976	NUM
iajs-3500	114	29	ip	ip	NOUN
iajs-3500	114	30	0.09442	0.09442	NUM
iajs-3500	114	31	0.06941	0.06941	NUM
iajs-3500	114	32	0.07206	0.07206	NUM
iajs-3500	114	33	0.08944	0.08944	NUM
iajs-3500	114	34	0.09796	0.09796	NUM
iajs-3500	114	35	ea	ea	NOUN
iajs-3500	114	36	0.1594	0.1594	NUM
iajs-3500	114	37	0.1384	0.1384	NUM
iajs-3500	114	38	0.1525	0.1525	NUM
iajs-3500	114	39	0.16304	0.16304	NUM
iajs-3500	114	40	0.1688	0.1688	NUM
iajs-3500	114	41	µ	µ	PRON
iajs-3500	114	42	0.453	0.453	NUM
iajs-3500	114	43	2.150	2.150	NUM
iajs-3500	114	44	0.464	0.464	NUM
iajs-3500	114	45	0.455	0.455	NUM
iajs-3500	114	46	0.4515	0.4515	NUM
iajs-3500	114	47	ƞ	ƞ	ADP
iajs-3500	114	48	2.207	2.207	NUM
iajs-3500	114	49	2.150	2.150	NUM
iajs-3500	114	50	2.155	2.155	NUM
iajs-3500	114	51	2.197	2.197	NUM
iajs-3500	114	52	2.214	2.214	NUM
iajs-3500	114	53	s	s	PART
iajs-3500	114	54	0.314	0.314	NUM
iajs-3500	114	55	0.306	0.306	NUM
iajs-3500	114	56	0.309	0.309	NUM
iajs-3500	114	57	0.325	0.325	NUM
iajs-3500	114	58	0.332	0.332	NUM
iajs-3500	114	59	ω	ω	NUM
iajs-3500	114	60	0.547	0.547	NUM
iajs-3500	114	61	0.534	0.534	NUM
iajs-3500	114	62	0.536	0.536	NUM
iajs-3500	114	63	0.544	0.544	NUM
iajs-3500	114	64	0.548	0.548	NUM
iajs-3500	114	65	χ	χ	NOUN
iajs-3500	114	66	in	in	ADP
iajs-3500	114	67	escherichia	escherichia	NOUN
iajs-3500	114	68	coli	coli	NOUN
iajs-3500	114	69	,	,	PUNCT
iajs-3500	114	70	compound	compound	NOUN
iajs-3500	114	71	c	c	NOUN
iajs-3500	114	72	has	have	VERB
iajs-3500	114	73	the	the	DET
iajs-3500	114	74	highest	high	ADJ
iajs-3500	114	75	biological	biological	ADJ
iajs-3500	114	76	activity	activity	NOUN
iajs-3500	114	77	,	,	PUNCT
iajs-3500	114	78	with	with	ADP
iajs-3500	114	79	an	an	DET
iajs-3500	114	80	energy	energy	NOUN
iajs-3500	114	81	gap	gap	NOUN
iajs-3500	114	82	value	value	NOUN
iajs-3500	114	83	of	of	ADP
iajs-3500	114	84	0.106	0.106	NUM
iajs-3500	114	85	ev	ev	NOUN
iajs-3500	114	86	,	,	PUNCT
iajs-3500	114	87	while	while	SCONJ
iajs-3500	114	88	compound	compound	NOUN
iajs-3500	114	89	b	b	PROPN
iajs-3500	114	90	in	in	ADP
iajs-3500	114	91	staphylococcus	staphylococcus	NOUN
iajs-3500	114	92	aureus	aureus	NOUN
iajs-3500	114	93	has	have	VERB
iajs-3500	114	94	the	the	DET
iajs-3500	114	95	highest	high	ADJ
iajs-3500	114	96	biological	biological	ADJ
iajs-3500	114	97	activity	activity	NOUN
iajs-3500	114	98	,	,	PUNCT
iajs-3500	114	99	with	with	ADP
iajs-3500	114	100	an	an	DET
iajs-3500	114	101	energy	energy	NOUN
iajs-3500	114	102	gap	gap	NOUN
iajs-3500	114	103	value	value	NOUN
iajs-3500	114	104	of	of	ADP
iajs-3500	114	105	0.1472	0.1472	NUM
iajs-3500	114	106	ev	ev	NOUN
iajs-3500	114	107	.	.	PROPN
iajs-3500	114	108	compound	compound	VERB
iajs-3500	115	1	a	a	DET
iajs-3500	115	2	in	in	ADP
iajs-3500	115	3	streptococcus	streptococcus	NOUN
iajs-3500	115	4	aureus	aureus	NOUN
iajs-3500	115	5	has	have	AUX
iajs-3500	115	6	the	the	DET
iajs-3500	115	7	highest	high	ADJ
iajs-3500	115	8	binding	binding	ADJ
iajs-3500	115	9	affinity	affinity	NOUN
iajs-3500	115	10	,	,	PUNCT
iajs-3500	115	11	which	which	PRON
iajs-3500	115	12	means	mean	VERB
iajs-3500	115	13	it	it	PRON
iajs-3500	115	14	has	have	VERB
iajs-3500	115	15	the	the	DET
iajs-3500	115	16	highest	high	ADJ
iajs-3500	115	17	biological	biological	ADJ
iajs-3500	115	18	activity	activity	NOUN
iajs-3500	115	19	with	with	ADP
iajs-3500	115	20	an	an	DET
iajs-3500	115	21	energy	energy	NOUN
iajs-3500	115	22	difference	difference	NOUN
iajs-3500	115	23	of	of	ADP
iajs-3500	115	24	about	about	ADP
iajs-3500	115	25	∆e	∆e	PROPN
iajs-3500	115	26	=	=	SYM
iajs-3500	115	27	0.1418	0.1418	NUM
iajs-3500	115	28	ev	ev	NOUN
iajs-3500	115	29	.	.	PROPN
iajs-3500	115	30	compound	compound	PROPN
iajs-3500	115	31	d	d	PROPN
iajs-3500	115	32	had	have	VERB
iajs-3500	115	33	the	the	DET
iajs-3500	115	34	highest	high	ADJ
iajs-3500	115	35	biological	biological	ADJ
iajs-3500	115	36	activity	activity	NOUN
iajs-3500	115	37	in	in	ADP
iajs-3500	115	38	klebsiella	klebsiella	NOUN
iajs-3500	115	39	pneumonia	pneumonia	NOUN
iajs-3500	115	40	,	,	PUNCT
iajs-3500	115	41	with	with	ADP
iajs-3500	115	42	an	an	DET
iajs-3500	115	43	energy	energy	NOUN
iajs-3500	115	44	difference	difference	NOUN
iajs-3500	115	45	of	of	ADP
iajs-3500	115	46	∆e	∆e	PROPN
iajs-3500	115	47	=	=	PROPN
iajs-3500	115	48	0.138	0.138	NUM
iajs-3500	115	49	ev	ev	NOUN
iajs-3500	115	50	.	.	PUNCT
iajs-3500	116	1	while	while	SCONJ
iajs-3500	116	2	compound	compound	NOUN
iajs-3500	116	3	e	e	NOUN
iajs-3500	116	4	in	in	ADP
iajs-3500	116	5	bacillus	bacillus	NOUN
iajs-3500	116	6	subtilis	subtili	NOUN
iajs-3500	116	7	indicates	indicate	VERB
iajs-3500	116	8	the	the	DET
iajs-3500	116	9	highest	high	ADJ
iajs-3500	116	10	degree	degree	NOUN
iajs-3500	116	11	of	of	ADP
iajs-3500	116	12	docking	docking	NOUN
iajs-3500	116	13	to	to	ADP
iajs-3500	116	14	the	the	DET
iajs-3500	116	15	highest	high	ADJ
iajs-3500	116	16	biological	biological	ADJ
iajs-3500	116	17	activity	activity	NOUN
iajs-3500	116	18	,	,	PUNCT
iajs-3500	116	19	it	it	PRON
iajs-3500	116	20	has	have	VERB
iajs-3500	116	21	an	an	DET
iajs-3500	116	22	energy	energy	NOUN
iajs-3500	116	23	gap	gap	NOUN
iajs-3500	116	24	value	value	NOUN
iajs-3500	116	25	of	of	ADP
iajs-3500	116	26	about	about	ADP
iajs-3500	116	27	ihjpas	ihjpa	NOUN
iajs-3500	116	28	.	.	PUNCT
iajs-3500	117	1	2024	2024	NUM
iajs-3500	117	2	,	,	PUNCT
iajs-3500	117	3	37(4	37(4	NOUN
iajs-3500	117	4	)	)	PUNCT
iajs-3500	117	5	303	303	NUM
iajs-3500	117	6	∆e	∆e	PROPN
iajs-3500	117	7	=	=	SYM
iajs-3500	117	8	0.130	0.130	NUM
iajs-3500	117	9	ev	ev	PROPN
iajs-3500	117	10	.	.	PROPN
iajs-3500	117	11	3.2	3.2	NUM
iajs-3500	117	12	molecular	molecular	ADJ
iajs-3500	117	13	docking	docking	NOUN
iajs-3500	117	14	drug	drug	NOUN
iajs-3500	117	15	molecules	molecule	NOUN
iajs-3500	117	16	use	use	VERB
iajs-3500	117	17	molecular	molecular	ADJ
iajs-3500	117	18	docking	docking	NOUN
iajs-3500	117	19	to	to	PART
iajs-3500	117	20	demonstrate	demonstrate	VERB
iajs-3500	117	21	their	their	PRON
iajs-3500	117	22	binding	bind	VERB
iajs-3500	117	23	activities	activity	NOUN
iajs-3500	117	24	to	to	ADP
iajs-3500	117	25	proteins	protein	NOUN
iajs-3500	117	26	[	[	X
iajs-3500	117	27	33	33	NUM
iajs-3500	117	28	]	]	PUNCT
iajs-3500	117	29	.	.	PUNCT
iajs-3500	118	1	calculations	calculation	NOUN
iajs-3500	118	2	using	use	VERB
iajs-3500	118	3	molecular	molecular	ADJ
iajs-3500	118	4	docking	docking	NOUN
iajs-3500	118	5	,	,	PUNCT
iajs-3500	118	6	attempt	attempt	VERB
iajs-3500	118	7	to	to	PART
iajs-3500	118	8	predict	predict	VERB
iajs-3500	118	9	the	the	DET
iajs-3500	118	10	most	most	ADV
iajs-3500	118	11	likely	likely	ADJ
iajs-3500	118	12	mode	mode	NOUN
iajs-3500	118	13	of	of	ADP
iajs-3500	118	14	interaction	interaction	NOUN
iajs-3500	118	15	between	between	ADP
iajs-3500	118	16	a	a	DET
iajs-3500	118	17	given	give	VERB
iajs-3500	118	18	protein	protein	NOUN
iajs-3500	118	19	and	and	CCONJ
iajs-3500	118	20	ligand	ligand	ADJ
iajs-3500	119	1	[	[	X
iajs-3500	119	2	34	34	NUM
iajs-3500	119	3	]	]	PUNCT
iajs-3500	119	4	.	.	PUNCT
iajs-3500	120	1	future	future	NOUN
iajs-3500	120	2	in	in	ADP
iajs-3500	120	3	vivo	vivo	NOUN
iajs-3500	120	4	and	and	CCONJ
iajs-3500	120	5	in	in	ADP
iajs-3500	120	6	vitro	vitro	X
iajs-3500	120	7	studies	study	NOUN
iajs-3500	120	8	will	will	AUX
iajs-3500	120	9	limit	limit	VERB
iajs-3500	120	10	the	the	DET
iajs-3500	120	11	options	option	NOUN
iajs-3500	120	12	for	for	ADP
iajs-3500	120	13	drugs	drug	NOUN
iajs-3500	120	14	to	to	PART
iajs-3500	120	15	use	use	VERB
iajs-3500	120	16	,	,	PUNCT
iajs-3500	120	17	leading	lead	VERB
iajs-3500	120	18	to	to	ADP
iajs-3500	120	19	this	this	DET
iajs-3500	120	20	technique	technique	NOUN
iajs-3500	120	21	being	be	AUX
iajs-3500	120	22	considered	consider	VERB
iajs-3500	120	23	highly	highly	ADV
iajs-3500	120	24	helpful	helpful	ADJ
iajs-3500	120	25	in	in	ADP
iajs-3500	120	26	the	the	DET
iajs-3500	120	27	drug	drug	NOUN
iajs-3500	120	28	design	design	NOUN
iajs-3500	120	29	field	field	NOUN
iajs-3500	120	30	[	[	X
iajs-3500	120	31	35	35	NUM
iajs-3500	120	32	]	]	PUNCT
iajs-3500	120	33	.	.	PUNCT
iajs-3500	121	1	the	the	DET
iajs-3500	121	2	docking	docking	NOUN
iajs-3500	121	3	investigation	investigation	NOUN
iajs-3500	121	4	currently	currently	ADV
iajs-3500	121	5	involves	involve	VERB
iajs-3500	121	6	docking	dock	VERB
iajs-3500	121	7	five	five	NUM
iajs-3500	121	8	chemicals	chemical	NOUN
iajs-3500	121	9	with	with	ADP
iajs-3500	121	10	various	various	ADJ
iajs-3500	121	11	types	type	NOUN
iajs-3500	121	12	of	of	ADP
iajs-3500	121	13	proteins	protein	NOUN
iajs-3500	121	14	.	.	PUNCT
iajs-3500	122	1	the	the	DET
iajs-3500	122	2	results	result	NOUN
iajs-3500	122	3	in	in	ADP
iajs-3500	122	4	table	table	NOUN
iajs-3500	122	5	2	2	NUM
iajs-3500	122	6	show	show	NOUN
iajs-3500	122	7	that	that	SCONJ
iajs-3500	122	8	compound	compound	NOUN
iajs-3500	122	9	b	b	PROPN
iajs-3500	122	10	had	have	VERB
iajs-3500	122	11	the	the	DET
iajs-3500	122	12	best	good	ADJ
iajs-3500	122	13	docking	docking	NOUN
iajs-3500	122	14	scores	score	NOUN
iajs-3500	122	15	for	for	ADP
iajs-3500	122	16	staphylococcus	staphylococcus	NOUN
iajs-3500	122	17	aureus	aureus	NOUN
iajs-3500	122	18	.	.	PUNCT
iajs-3500	123	1	this	this	PRON
iajs-3500	123	2	demonstrated	demonstrate	VERB
iajs-3500	123	3	its	its	PRON
iajs-3500	123	4	strong	strong	ADJ
iajs-3500	123	5	binding	bind	VERB
iajs-3500	123	6	affinity	affinity	NOUN
iajs-3500	123	7	and	and	CCONJ
iajs-3500	123	8	accurate	accurate	ADJ
iajs-3500	123	9	placement	placement	NOUN
iajs-3500	123	10	within	within	ADP
iajs-3500	123	11	the	the	DET
iajs-3500	123	12	target	target	NOUN
iajs-3500	123	13	protein	protein	NOUN
iajs-3500	123	14	's	's	PART
iajs-3500	123	15	active	active	ADJ
iajs-3500	123	16	site	site	NOUN
iajs-3500	123	17	.	.	PUNCT
iajs-3500	124	1	this	this	PRON
iajs-3500	124	2	interacts	interact	VERB
iajs-3500	124	3	with	with	ADP
iajs-3500	124	4	its	its	PRON
iajs-3500	124	5	necessary	necessary	ADJ
iajs-3500	124	6	amino	amino	NOUN
iajs-3500	124	7	acids	acid	NOUN
iajs-3500	124	8	,	,	PUNCT
iajs-3500	124	9	indicating	indicate	VERB
iajs-3500	124	10	that	that	SCONJ
iajs-3500	124	11	these	these	DET
iajs-3500	124	12	two	two	NUM
iajs-3500	124	13	molecules	molecule	NOUN
iajs-3500	124	14	have	have	VERB
iajs-3500	124	15	significant	significant	ADJ
iajs-3500	124	16	levels	level	NOUN
iajs-3500	124	17	of	of	ADP
iajs-3500	124	18	biological	biological	ADJ
iajs-3500	124	19	activity	activity	NOUN
iajs-3500	124	20	.	.	PUNCT
iajs-3500	125	1	figure	figure	NOUN
iajs-3500	125	2	4	4	NUM
iajs-3500	125	3	illustrates	illustrate	VERB
iajs-3500	125	4	how	how	SCONJ
iajs-3500	125	5	the	the	DET
iajs-3500	125	6	compounds	compound	NOUN
iajs-3500	125	7	with	with	ADP
iajs-3500	125	8	the	the	DET
iajs-3500	125	9	highest	high	ADJ
iajs-3500	125	10	scores	score	NOUN
iajs-3500	125	11	on	on	ADP
iajs-3500	125	12	the	the	DET
iajs-3500	125	13	list	list	NOUN
iajs-3500	125	14	align	align	VERB
iajs-3500	125	15	their	their	PRON
iajs-3500	125	16	molecules	molecule	NOUN
iajs-3500	125	17	with	with	ADP
iajs-3500	125	18	the	the	DET
iajs-3500	125	19	essential	essential	ADJ
iajs-3500	125	20	amino	amino	ADJ
iajs-3500	125	21	acids	acid	NOUN
iajs-3500	125	22	in	in	ADP
iajs-3500	125	23	the	the	DET
iajs-3500	125	24	active	active	ADJ
iajs-3500	125	25	binding	bind	VERB
iajs-3500	125	26	site	site	NOUN
iajs-3500	125	27	protein	protein	NOUN
iajs-3500	125	28	.	.	PUNCT
iajs-3500	126	1	table	table	NOUN
iajs-3500	126	2	2	2	NUM
iajs-3500	126	3	.	.	PUNCT
iajs-3500	127	1	docking	dock	VERB
iajs-3500	127	2	score	score	NOUN
iajs-3500	127	3	of	of	ADP
iajs-3500	127	4	quinoline	quinoline	NOUN
iajs-3500	127	5	derivatives	derivative	NOUN
iajs-3500	127	6	.	.	PUNCT
iajs-3500	128	1	a	a	DET
iajs-3500	128	2	b	b	X
iajs-3500	128	3	c	c	NOUN
iajs-3500	128	4	d	d	X
iajs-3500	128	5	e	e	PROPN
iajs-3500	128	6	staphylococc	staphylococc	VERB
iajs-3500	128	7	us	us	PROPN
iajs-3500	128	8	aureus	aureus	PROPN
iajs-3500	128	9	docking	docking	NOUN
iajs-3500	128	10	score	score	NOUN
iajs-3500	128	11	(	(	PUNCT
iajs-3500	128	12	kcal	kcal	NOUN
iajs-3500	128	13	/	/	SYM
iajs-3500	128	14	mol	mol	NOUN
iajs-3500	128	15	)	)	PUNCT
iajs-3500	128	16	-6.987	-6.987	NOUN
iajs-3500	129	1	-7.562	-7.562	ADV
iajs-3500	129	2	-6.758	-6.758	X
iajs-3500	129	3	-6.533	-6.533	X
iajs-3500	129	4	-6.687	-6.687	VERB
iajs-3500	129	5	binding	bind	VERB
iajs-3500	129	6	interaction	interaction	NOUN
iajs-3500	129	7	gln19,leu20	gln19,leu20	NOUN
iajs-3500	129	8	,	,	PUNCT
iajs-3500	129	9	thr46,ser49	thr46,ser49	NOUN
iajs-3500	129	10	,	,	PUNCT
iajs-3500	129	11	ile50	ile50	PROPN
iajs-3500	129	12	,	,	PUNCT
iajs-3500	129	13	lys52	lys52	NOUN
iajs-3500	129	14	,	,	PUNCT
iajs-3500	129	15	leu54,pro55	leu54,pro55	NOUN
iajs-3500	129	16	,	,	PUNCT
iajs-3500	129	17	arg57,leu28	arg57,leu28	ADJ
iajs-3500	129	18	,	,	PUNCT
iajs-3500	129	19	lys29	lys29	ADJ
iajs-3500	129	20	,	,	PUNCT
iajs-3500	129	21	ile31	ile31	PROPN
iajs-3500	129	22	,	,	PUNCT
iajs-3500	129	23	lys32,phe92	lys32,phe92	VERB
iajs-3500	129	24	ile5,leu28,ile3	ile5,leu28,ile3	PROPN
iajs-3500	129	25	1,lys32	1,lys32	NUM
iajs-3500	129	26	,	,	PUNCT
iajs-3500	129	27	phe92	phe92	PROPN
iajs-3500	129	28	,	,	PUNCT
iajs-3500	129	29	arg57,pro55,le	arg57,pro55,le	PROPN
iajs-3500	129	30	u54,lys52	u54,lys52	PROPN
iajs-3500	129	31	,	,	PUNCT
iajs-3500	129	32	ile50	ile50	PRON
iajs-3500	129	33	,	,	PUNCT
iajs-3500	129	34	ser49	ser49	NOUN
iajs-3500	129	35	,	,	PUNCT
iajs-3500	129	36	thr46	thr46	ADV
iajs-3500	129	37	,	,	PUNCT
iajs-3500	129	38	leu20	leu20	PROPN
iajs-3500	129	39	,	,	PUNCT
iajs-3500	129	40	gln19	gln19	PROPN
iajs-3500	129	41	,	,	PUNCT
iajs-3500	129	42	asn18	asn18	PROPN
iajs-3500	129	43	ile5,val6	ile5,val6	PROPN
iajs-3500	129	44	,	,	PUNCT
iajs-3500	129	45	ala7,tyr98	ala7,tyr98	ADV
iajs-3500	129	46	,	,	PUNCT
iajs-3500	129	47	phe92,asp27	phe92,asp27	NOUN
iajs-3500	129	48	,	,	PUNCT
iajs-3500	129	49	leu28,ile31	leu28,ile31	PROPN
iajs-3500	129	50	,	,	PUNCT
iajs-3500	129	51	lys32	lys32	ADV
iajs-3500	129	52	,	,	PUNCT
iajs-3500	129	53	arg57	arg57	PROPN
iajs-3500	129	54	,	,	PUNCT
iajs-3500	129	55	leu54,lys5	leu54,lys5	PROPN
iajs-3500	129	56	,	,	PUNCT
iajs-3500	129	57	ile50,thr46	ile50,thr46	PROPN
iajs-3500	129	58	,	,	PUNCT
iajs-3500	129	59	leu20,trp22	leu20,trp22	NOUN
iajs-3500	129	60	tyr98	tyr98	NOUN
iajs-3500	129	61	,	,	PUNCT
iajs-3500	129	62	phe92	phe92	PROPN
iajs-3500	129	63	,	,	PUNCT
iajs-3500	129	64	thr111,leu	thr111,leu	PROPN
iajs-3500	129	65	,	,	PUNCT
iajs-3500	129	66	gln19	gln19	PROPN
iajs-3500	129	67	,	,	PUNCT
iajs-3500	129	68	leu20,ie50	leu20,ie50	PROPN
iajs-3500	129	69	,	,	PUNCT
iajs-3500	129	70	ser49	ser49	NOUN
iajs-3500	129	71	,	,	PUNCT
iajs-3500	129	72	thr46	thr46	ADV
iajs-3500	129	73	,	,	PUNCT
iajs-3500	129	74	ile5	ile5	PROPN
iajs-3500	129	75	,	,	PUNCT
iajs-3500	129	76	val6	val6	NOUN
iajs-3500	129	77	,	,	PUNCT
iajs-3500	129	78	ala7	ala7	PROPN
iajs-3500	129	79	,	,	PUNCT
iajs-3500	129	80	asp27	asp27	PROPN
iajs-3500	129	81	,	,	PUNCT
iajs-3500	129	82	leu28	leu28	PROPN
iajs-3500	129	83	,	,	PUNCT
iajs-3500	129	84	ile31	ile31	PROPN
iajs-3500	129	85	gln19	gln19	PROPN
iajs-3500	129	86	,	,	PUNCT
iajs-3500	129	87	leu20	leu20	PROPN
iajs-3500	129	88	,	,	PUNCT
iajs-3500	129	89	ile5	ile5	PROPN
iajs-3500	129	90	,	,	PUNCT
iajs-3500	129	91	phe92	phe92	PROPN
iajs-3500	129	92	,	,	PUNCT
iajs-3500	129	93	leu28	leu28	PROPN
iajs-3500	129	94	,	,	PUNCT
iajs-3500	129	95	ile31	ile31	PROPN
iajs-3500	129	96	,	,	PUNCT
iajs-3500	129	97	lys32	lys32	ADV
iajs-3500	129	98	,	,	PUNCT
iajs-3500	129	99	arg57	arg57	PROPN
iajs-3500	129	100	,	,	PUNCT
iajs-3500	129	101	pro55,leu54	pro55,leu54	PROPN
iajs-3500	129	102	,	,	PUNCT
iajs-3500	129	103	thr46	thr46	ADV
iajs-3500	129	104	,	,	PUNCT
iajs-3500	129	105	ser49	ser49	NOUN
iajs-3500	129	106	,	,	PUNCT
iajs-3500	129	107	lys52	lys52	PROPN
iajs-3500	129	108	,	,	PUNCT
iajs-3500	129	109	ile50	ile50	PROPN
iajs-3500	129	110	streptococcus	streptococcus	VERB
iajs-3500	129	111	pyogenes	pyogene	NOUN
iajs-3500	129	112	docking	docking	NOUN
iajs-3500	129	113	score	score	NOUN
iajs-3500	129	114	(	(	PUNCT
iajs-3500	129	115	kcal	kcal	NOUN
iajs-3500	129	116	/	/	SYM
iajs-3500	129	117	mol	mol	NOUN
iajs-3500	129	118	)	)	PUNCT
iajs-3500	129	119	-6.762	-6.762	PUNCT
iajs-3500	129	120	-5.89	-5.89	NOUN
iajs-3500	129	121	-5.852	-5.852	NUM
iajs-3500	129	122	-5.656	-5.656	X
iajs-3500	129	123	-5.74	-5.74	ADJ
iajs-3500	129	124	binding	bind	VERB
iajs-3500	129	125	interaction	interaction	NOUN
iajs-3500	129	126	trp389	trp389	PROPN
iajs-3500	129	127	,	,	PUNCT
iajs-3500	129	128	asp275	asp275	PROPN
iajs-3500	129	129	,	,	PUNCT
iajs-3500	129	130	ala283	ala283	PROPN
iajs-3500	129	131	,	,	PUNCT
iajs-3500	129	132	h20	h20	NOUN
iajs-3500	129	133	,	,	PUNCT
iajs-3500	129	134	ser282	ser282	PROPN
iajs-3500	129	135	,	,	PUNCT
iajs-3500	129	136	gly281	gly281	PROPN
iajs-3500	129	137	,	,	PUNCT
iajs-3500	129	138	ser280,ser279	ser280,ser279	NOUN
iajs-3500	129	139	,	,	PUNCT
iajs-3500	129	140	gly339	gly339	PROPN
iajs-3500	129	141	,	,	PUNCT
iajs-3500	129	142	hie340	hie340	PROPN
iajs-3500	129	143	,	,	PUNCT
iajs-3500	129	144	ala341	ala341	PROPN
iajs-3500	129	145	,	,	PUNCT
iajs-3500	129	146	cys192	cys192	PROPN
iajs-3500	129	147	,	,	PUNCT
iajs-3500	129	148	val193	val193	PROPN
iajs-3500	129	149	,	,	PUNCT
iajs-3500	129	150	gln332	gln332	PROPN
iajs-3500	129	151	,	,	PUNCT
iajs-3500	129	152	val334	val334	PROPN
iajs-3500	129	153	cys192,val19	cys192,val19	PROPN
iajs-3500	129	154	,	,	PUNCT
iajs-3500	129	155	h2o	h2o	PROPN
iajs-3500	129	156	,	,	PUNCT
iajs-3500	129	157	ser280	ser280	PROPN
iajs-3500	129	158	,	,	PUNCT
iajs-3500	129	159	ser279	ser279	PROPN
iajs-3500	129	160	,	,	PUNCT
iajs-3500	129	161	gly281	gly281	PROPN
iajs-3500	129	162	,	,	PUNCT
iajs-3500	129	163	ser282	ser282	PROPN
iajs-3500	129	164	,	,	PUNCT
iajs-3500	129	165	ala283	ala283	PROPN
iajs-3500	129	166	,	,	PUNCT
iajs-3500	129	167	val334	val334	PROPN
iajs-3500	129	168	,	,	PUNCT
iajs-3500	129	169	gln332	gln332	PROPN
iajs-3500	129	170	,	,	PUNCT
iajs-3500	129	171	tyr389	tyr389	PROPN
iajs-3500	129	172	,	,	PUNCT
iajs-3500	129	173	ala341	ala341	PROPN
iajs-3500	129	174	,	,	PUNCT
iajs-3500	129	175	hie340	hie340	PROPN
iajs-3500	129	176	,	,	PUNCT
iajs-3500	129	177	gly339	gly339	PROPN
iajs-3500	129	178	,	,	PUNCT
iajs-3500	129	179	gly338	gly338	NOUN
iajs-3500	129	180	ala341	ala341	PROPN
iajs-3500	129	181	,	,	PUNCT
iajs-3500	129	182	hie340	hie340	PROPN
iajs-3500	129	183	,	,	PUNCT
iajs-3500	129	184	gly339	gly339	PROPN
iajs-3500	129	185	,	,	PUNCT
iajs-3500	129	186	gly284	gly284	PROPN
iajs-3500	129	187	,	,	PUNCT
iajs-3500	129	188	val193	val193	PROPN
iajs-3500	129	189	,	,	PUNCT
iajs-3500	129	190	cys192	cys192	PROPN
iajs-3500	129	191	,	,	PUNCT
iajs-3500	129	192	ala283	ala283	PROPN
iajs-3500	129	193	,	,	PUNCT
iajs-3500	129	194	ser282	ser282	PROPN
iajs-3500	129	195	,	,	PUNCT
iajs-3500	129	196	h2o	h2o	PROPN
iajs-3500	129	197	,	,	PUNCT
iajs-3500	129	198	ser280	ser280	PROPN
iajs-3500	129	199	,	,	PUNCT
iajs-3500	129	200	gly281	gly281	PROPN
iajs-3500	129	201	,	,	PUNCT
iajs-3500	129	202	ser279	ser279	PROPN
iajs-3500	129	203	,	,	PUNCT
iajs-3500	129	204	gln332	gln332	PROPN
iajs-3500	129	205	,	,	PUNCT
iajs-3500	129	206	gly333	gly333	PROPN
iajs-3500	129	207	,	,	PUNCT
iajs-3500	129	208	val334	val334	PROPN
iajs-3500	129	209	,	,	PUNCT
iajs-3500	129	210	gln390	gln390	PROPN
iajs-3500	129	211	,	,	PUNCT
iajs-3500	129	212	tyr389	tyr389	PROPN
iajs-3500	129	213	gly284	gly284	PROPN
iajs-3500	129	214	,	,	PUNCT
iajs-3500	129	215	ala283	ala283	PROPN
iajs-3500	129	216	,	,	PUNCT
iajs-3500	129	217	ser282	ser282	PROPN
iajs-3500	129	218	,	,	PUNCT
iajs-3500	129	219	gly281	gly281	PROPN
iajs-3500	129	220	,	,	PUNCT
iajs-3500	129	221	ser280	ser280	PROPN
iajs-3500	129	222	,	,	PUNCT
iajs-3500	129	223	ser279	ser279	PROPN
iajs-3500	129	224	,	,	PUNCT
iajs-3500	129	225	cys192	cys192	PROPN
iajs-3500	129	226	,	,	PUNCT
iajs-3500	129	227	val193	val193	PROPN
iajs-3500	129	228	,	,	PUNCT
iajs-3500	129	229	h2o	h2o	PROPN
iajs-3500	129	230	,	,	PUNCT
iajs-3500	129	231	tyr389	tyr389	PROPN
iajs-3500	129	232	,	,	PUNCT
iajs-3500	129	233	val334	val334	PROPN
iajs-3500	129	234	,	,	PUNCT
iajs-3500	129	235	gly333	gly333	PROPN
iajs-3500	129	236	,	,	PUNCT
iajs-3500	129	237	gln332	gln332	PROPN
iajs-3500	129	238	,	,	PUNCT
iajs-3500	129	239	ala341	ala341	PROPN
iajs-3500	129	240	,	,	PUNCT
iajs-3500	129	241	hie340	hie340	PROPN
iajs-3500	129	242	,	,	PUNCT
iajs-3500	129	243	gly339	gly339	PROPN
iajs-3500	129	244	,	,	PUNCT
iajs-3500	129	245	gly338	gly338	NOUN
iajs-3500	129	246	ala341	ala341	PROPN
iajs-3500	129	247	,	,	PUNCT
iajs-3500	129	248	hie340	hie340	PROPN
iajs-3500	129	249	,	,	PUNCT
iajs-3500	129	250	gly339	gly339	PROPN
iajs-3500	129	251	,	,	PUNCT
iajs-3500	129	252	val193	val193	PROPN
iajs-3500	129	253	,	,	PUNCT
iajs-3500	129	254	cys192	cys192	PROPN
iajs-3500	129	255	,	,	PUNCT
iajs-3500	129	256	h2o	h2o	PROPN
iajs-3500	129	257	,	,	PUNCT
iajs-3500	129	258	gly284	gly284	NOUN
iajs-3500	129	259	,	,	PUNCT
iajs-3500	129	260	ala283	ala283	PROPN
iajs-3500	129	261	,	,	PUNCT
iajs-3500	129	262	ser282	ser282	PROPN
iajs-3500	129	263	,	,	PUNCT
iajs-3500	129	264	gly281	gly281	PROPN
iajs-3500	129	265	,	,	PUNCT
iajs-3500	129	266	ser280	ser280	PROPN
iajs-3500	129	267	,	,	PUNCT
iajs-3500	129	268	ser279	ser279	PROPN
iajs-3500	129	269	,	,	PUNCT
iajs-3500	129	270	tyr389	tyr389	PROPN
iajs-3500	129	271	,	,	PUNCT
iajs-3500	129	272	gln332	gln332	PROPN
iajs-3500	129	273	,	,	PUNCT
iajs-3500	129	274	gly333	gly333	PROPN
iajs-3500	129	275	,	,	PUNCT
iajs-3500	129	276	val334	val334	PROPN
iajs-3500	129	277	escherichia	escherichia	NOUN
iajs-3500	129	278	coli	coli	NOUN
iajs-3500	129	279	docking	docking	NOUN
iajs-3500	129	280	score	score	NOUN
iajs-3500	129	281	-6.77	-6.77	ADV
iajs-3500	129	282	-6.622	-6.622	PUNCT
iajs-3500	130	1	-8.562	-8.562	PROPN
iajs-3500	130	2	-5.933	-5.933	NOUN
iajs-3500	130	3	-8.295	-8.295	PUNCT
iajs-3500	130	4	binding	bind	VERB
iajs-3500	130	5	interaction	interaction	NOUN
iajs-3500	130	6	gly102	gly102	NOUN
iajs-3500	130	7	,	,	PUNCT
iajs-3500	130	8	lys103,phe10	lys103,phe10	PROPN
iajs-3500	130	9	,	,	PUNCT
iajs-3500	130	10	glu50,asp49,al	glu50,asp49,al	PROPN
iajs-3500	130	11	a47	a47	PROPN
iajs-3500	130	12	,	,	PUNCT
iajs-3500	130	13	asn46	asn46	ADJ
iajs-3500	130	14	,	,	PUNCT
iajs-3500	130	15	his116	his116	ADJ
iajs-3500	130	16	,	,	PUNCT
iajs-3500	130	17	val43	val43	NOUN
iajs-3500	130	18	,	,	PUNCT
iajs-3500	130	19	thr165	thr165	PROPN
iajs-3500	130	20	,	,	PUNCT
iajs-3500	130	21	h2o	h2o	PROPN
iajs-3500	130	22	pro79,ile78	pro79,ile78	ADJ
iajs-3500	130	23	,	,	PUNCT
iajs-3500	130	24	gly77,arg76	gly77,arg76	NOUN
iajs-3500	130	25	,	,	PUNCT
iajs-3500	130	26	asp73	asp73	PROPN
iajs-3500	130	27	,	,	PUNCT
iajs-3500	130	28	val71	val71	PROPN
iajs-3500	130	29	,	,	PUNCT
iajs-3500	130	30	glu50	glu50	PROPN
iajs-3500	130	31	,	,	PUNCT
iajs-3500	130	32	asp49	asp49	PROPN
iajs-3500	130	33	,	,	PUNCT
iajs-3500	130	34	ala47	ala47	PROPN
iajs-3500	130	35	,	,	PUNCT
iajs-3500	130	36	asn46	asn46	NOUN
iajs-3500	130	37	,	,	PUNCT
iajs-3500	130	38	val43	val43	NOUN
iajs-3500	130	39	,	,	PUNCT
iajs-3500	130	40	thr165	thr165	PROPN
iajs-3500	130	41	,	,	PUNCT
iajs-3500	130	42	val120,val167	val120,val167	ADJ
iajs-3500	130	43	,	,	PUNCT
iajs-3500	130	44	thr165,asp73,a	thr165,asp73,a	PUNCT
iajs-3500	131	1	rg76	rg76	PROPN
iajs-3500	131	2	,	,	PUNCT
iajs-3500	131	3	gly77,ile78	gly77,ile78	VERB
iajs-3500	131	4	,	,	PUNCT
iajs-3500	131	5	pro79	pro79	PROPN
iajs-3500	131	6	,	,	PUNCT
iajs-3500	131	7	arg136	arg136	PROPN
iajs-3500	131	8	,	,	PUNCT
iajs-3500	131	9	h2o	h2o	PROPN
iajs-3500	131	10	,	,	PUNCT
iajs-3500	131	11	val43	val43	NOUN
iajs-3500	131	12	,	,	PUNCT
iajs-3500	131	13	asn46	asn46	ADJ
iajs-3500	131	14	,	,	PUNCT
iajs-3500	131	15	arg136	arg136	ADJ
iajs-3500	131	16	,	,	PUNCT
iajs-3500	131	17	pro79,ile78	pro79,ile78	ADJ
iajs-3500	131	18	,	,	PUNCT
iajs-3500	131	19	gly77,arg7	gly77,arg7	PROPN
iajs-3500	131	20	,	,	PUNCT
iajs-3500	131	21	h2o	h2o	PROPN
iajs-3500	131	22	,	,	PUNCT
iajs-3500	131	23	asp73	asp73	PROPN
iajs-3500	131	24	,	,	PUNCT
iajs-3500	131	25	val43	val43	NOUN
iajs-3500	131	26	,	,	PUNCT
iajs-3500	131	27	thr165	thr165	PROPN
iajs-3500	131	28	,	,	PUNCT
iajs-3500	131	29	asn46	asn46	PROPN
iajs-3500	131	30	,	,	PUNCT
iajs-3500	131	31	asp73	asp73	PROPN
iajs-3500	131	32	,	,	PUNCT
iajs-3500	131	33	h2o	h2o	PROPN
iajs-3500	131	34	,	,	PUNCT
iajs-3500	131	35	arg76,gly77	arg76,gly77	ADV
iajs-3500	131	36	,	,	PUNCT
iajs-3500	131	37	ile78,pro79	ile78,pro79	PROPN
iajs-3500	131	38	,	,	PUNCT
iajs-3500	131	39	arg136	arg136	NOUN
iajs-3500	131	40	,	,	PUNCT
iajs-3500	131	41	th165	th165	PROPN
iajs-3500	131	42	,	,	PUNCT
iajs-3500	131	43	val43,val12	val43,val12	ADJ
iajs-3500	131	44	ihjpas	ihjpas	PROPN
iajs-3500	131	45	.	.	PUNCT
iajs-3500	132	1	2024	2024	NUM
iajs-3500	132	2	,	,	PUNCT
iajs-3500	132	3	37(4	37(4	NOUN
iajs-3500	132	4	)	)	PUNCT
iajs-3500	132	5	304	304	NUM
iajs-3500	132	6	leu132,leu130	leu132,leu130	PROPN
iajs-3500	132	7	,	,	PUNCT
iajs-3500	132	8	met95	met95	NOUN
iajs-3500	132	9	,	,	PUNCT
iajs-3500	132	10	ile54	ile54	NOUN
iajs-3500	132	11	,	,	PUNCT
iajs-3500	132	12	asp105	asp105	PROPN
iajs-3500	132	13	,	,	PUNCT
iajs-3500	132	14	phe104,lys103	phe104,lys103	NOUN
iajs-3500	132	15	,	,	PUNCT
iajs-3500	132	16	gly102	gly102	PROPN
iajs-3500	132	17	,	,	PUNCT
iajs-3500	132	18	gly101	gly101	PROPN
iajs-3500	132	19	ala47,asp4	ala47,asp4	PROPN
iajs-3500	132	20	,	,	PUNCT
iajs-3500	132	21	glu50,ile94,al	glu50,ile94,al	PROPN
iajs-3500	132	22	a53	a53	PROPN
iajs-3500	132	23	,	,	PUNCT
iajs-3500	132	24	gly101	gly101	PROPN
iajs-3500	132	25	,	,	PUNCT
iajs-3500	132	26	gly102	gly102	PROPN
iajs-3500	132	27	,	,	PUNCT
iajs-3500	132	28	lys103	lys103	PROPN
iajs-3500	132	29	,	,	PUNCT
iajs-3500	132	30	phe104	phe104	NOUN
iajs-3500	132	31	,	,	PUNCT
iajs-3500	132	32	asp105	asp105	PROPN
iajs-3500	132	33	,	,	PUNCT
iajs-3500	132	34	asp106	asp106	PROPN
iajs-3500	132	35	ala47	ala47	PROPN
iajs-3500	132	36	,	,	PUNCT
iajs-3500	132	37	asp49,ile94	asp49,ile94	PROPN
iajs-3500	132	38	,	,	PUNCT
iajs-3500	132	39	glu50	glu50	PROPN
iajs-3500	132	40	,	,	PUNCT
iajs-3500	132	41	gly101	gly101	PROPN
iajs-3500	132	42	,	,	PUNCT
iajs-3500	132	43	his116	his116	PROPN
iajs-3500	132	44	,	,	PUNCT
iajs-3500	132	45	gly102	gly102	PROPN
iajs-3500	132	46	,	,	PUNCT
iajs-3500	132	47	lys103	lys103	PROPN
iajs-3500	132	48	,	,	PUNCT
iajs-3500	132	49	phe104	phe104	NOUN
iajs-3500	132	50	,	,	PUNCT
iajs-3500	132	51	asp105	asp105	PROPN
iajs-3500	132	52	,	,	PUNCT
iajs-3500	132	53	asp106	asp106	PROPN
iajs-3500	132	54	,	,	PUNCT
iajs-3500	132	55	val111	val111	PROPN
iajs-3500	132	56	0,asn46	0,asn46	NOUN
iajs-3500	132	57	,	,	PUNCT
iajs-3500	132	58	ala47	ala47	PROPN
iajs-3500	132	59	,	,	PUNCT
iajs-3500	132	60	his116	his116	PROPN
iajs-3500	132	61	,	,	PUNCT
iajs-3500	132	62	ile94	ile94	PROPN
iajs-3500	132	63	,	,	PUNCT
iajs-3500	132	64	asp49	asp49	PROPN
iajs-3500	132	65	,	,	PUNCT
iajs-3500	132	66	glu50,gly10	glu50,gly10	ADJ
iajs-3500	132	67	1,gly102	1,gly102	NUM
iajs-3500	132	68	,	,	PUNCT
iajs-3500	132	69	lys103	lys103	PROPN
iajs-3500	132	70	,	,	PUNCT
iajs-3500	132	71	phe104,asp1	phe104,asp1	PROPN
iajs-3500	132	72	05	05	NUM
iajs-3500	132	73	,	,	PUNCT
iajs-3500	132	74	asp106	asp106	PROPN
iajs-3500	132	75	klebsiella	klebsiella	PROPN
iajs-3500	132	76	pneumoniae	pneumoniae	ADJ
iajs-3500	132	77	docking	docking	NOUN
iajs-3500	132	78	score	score	NOUN
iajs-3500	132	79	(	(	PUNCT
iajs-3500	132	80	kcal	kcal	NOUN
iajs-3500	132	81	/	/	SYM
iajs-3500	132	82	mol	mol	NOUN
iajs-3500	132	83	)	)	PUNCT
iajs-3500	132	84	-5.618	-5.618	PUNCT
iajs-3500	132	85	-7.437	-7.437	NOUN
iajs-3500	133	1	-6.615	-6.615	PUNCT
iajs-3500	133	2	-7.524	-7.524	PROPN
iajs-3500	133	3	-6.57	-6.57	ADP
iajs-3500	133	4	binding	bind	VERB
iajs-3500	133	5	interaction	interaction	NOUN
iajs-3500	133	6	leu65	leu65	NOUN
iajs-3500	133	7	,	,	PUNCT
iajs-3500	133	8	met67	met67	PROPN
iajs-3500	133	9	,	,	PUNCT
iajs-3500	133	10	val73	val73	PROPN
iajs-3500	133	11	,	,	PUNCT
iajs-3500	133	12	ile35	ile35	PROPN
iajs-3500	133	13	,	,	PUNCT
iajs-3500	133	14	trp93	trp93	PROPN
iajs-3500	133	15	,	,	PUNCT
iajs-3500	133	16	met154	met154	NOUN
iajs-3500	133	17	,	,	PUNCT
iajs-3500	133	18	glu152,asp124	glu152,asp124	NUM
iajs-3500	133	19	,	,	PUNCT
iajs-3500	133	20	gln123,hie122,z	gln123,hie122,z	PROPN
iajs-3500	133	21	n303	n303	NUM
iajs-3500	133	22	,	,	PUNCT
iajs-3500	133	23	zn302,lys211	zn302,lys211	PROPN
iajs-3500	133	24	,	,	PUNCT
iajs-3500	133	25	cys208	cys208	NOUN
iajs-3500	133	26	,	,	PUNCT
iajs-3500	133	27	his189	his189	PROPN
iajs-3500	133	28	,	,	PUNCT
iajs-3500	133	29	his250	his250	PROPN
iajs-3500	133	30	,	,	PUNCT
iajs-3500	133	31	asn220	asn220	PROPN
iajs-3500	133	32	,	,	PUNCT
iajs-3500	133	33	gly219	gly219	PROPN
iajs-3500	133	34	asn220	asn220	PROPN
iajs-3500	133	35	,	,	PUNCT
iajs-3500	133	36	gly219	gly219	PROPN
iajs-3500	133	37	,	,	PUNCT
iajs-3500	133	38	lys211	lys211	PROPN
iajs-3500	133	39	,	,	PUNCT
iajs-3500	133	40	cys208	cys208	NOUN
iajs-3500	133	41	,	,	PUNCT
iajs-3500	133	42	his250	his250	PROPN
iajs-3500	133	43	,	,	PUNCT
iajs-3500	133	44	his189	his189	PROPN
iajs-3500	133	45	,	,	PUNCT
iajs-3500	133	46	zn303	zn303	PROPN
iajs-3500	133	47	,	,	PUNCT
iajs-3500	133	48	zn302	zn302	PROPN
iajs-3500	133	49	,	,	PUNCT
iajs-3500	133	50	met154,gly153	met154,gly153	NUM
iajs-3500	133	51	,	,	PUNCT
iajs-3500	133	52	glu152	glu152	NOUN
iajs-3500	133	53	,	,	PUNCT
iajs-3500	133	54	leu65	leu65	NOUN
iajs-3500	133	55	,	,	PUNCT
iajs-3500	133	56	hie122	hie122	PROPN
iajs-3500	133	57	,	,	PUNCT
iajs-3500	133	58	gln123	gln123	PROPN
iajs-3500	133	59	,	,	PUNCT
iajs-3500	133	60	asp124	asp124	PROPN
iajs-3500	133	61	,	,	PUNCT
iajs-3500	133	62	trp93	trp93	PROPN
iajs-3500	133	63	hie122	hie122	PROPN
iajs-3500	133	64	,	,	PUNCT
iajs-3500	133	65	gln123	gln123	PROPN
iajs-3500	133	66	,	,	PUNCT
iajs-3500	133	67	asp124	asp124	PROPN
iajs-3500	133	68	trp93	trp93	PROPN
iajs-3500	133	69	,	,	PUNCT
iajs-3500	133	70	leu65	leu65	NOUN
iajs-3500	133	71	,	,	PUNCT
iajs-3500	133	72	met67	met67	PROPN
iajs-3500	133	73	,	,	PUNCT
iajs-3500	133	74	val73,ile35	val73,ile35	NOUN
iajs-3500	133	75	,	,	PUNCT
iajs-3500	133	76	gly219	gly219	PROPN
iajs-3500	133	77	,	,	PUNCT
iajs-3500	133	78	asn220	asn220	PROPN
iajs-3500	133	79	,	,	PUNCT
iajs-3500	133	80	cys208	cys208	NOUN
iajs-3500	133	81	,	,	PUNCT
iajs-3500	133	82	his250	his250	PROPN
iajs-3500	133	83	,	,	PUNCT
iajs-3500	133	84	his189	his189	PROPN
iajs-3500	133	85	,	,	PUNCT
iajs-3500	133	86	lys211	lys211	PROPN
iajs-3500	133	87	,	,	PUNCT
iajs-3500	133	88	zn303,zn302,glu	zn303,zn302,glu	PROPN
iajs-3500	133	89	met67	met67	PROPN
iajs-3500	133	90	,	,	PUNCT
iajs-3500	133	91	leu65	leu65	NOUN
iajs-3500	133	92	,	,	PUNCT
iajs-3500	133	93	val73,ile35	val73,ile35	NOUN
iajs-3500	133	94	,	,	PUNCT
iajs-3500	133	95	trp93,gly21	trp93,gly21	NOUN
iajs-3500	133	96	9	9	NUM
iajs-3500	133	97	,	,	PUNCT
iajs-3500	133	98	asn220	asn220	ADJ
iajs-3500	133	99	,	,	PUNCT
iajs-3500	133	100	cys208	cys208	NOUN
iajs-3500	133	101	,	,	PUNCT
iajs-3500	133	102	zn303	zn303	PRON
iajs-3500	133	103	,	,	PUNCT
iajs-3500	133	104	zn302	zn302	PROPN
iajs-3500	133	105	,	,	PUNCT
iajs-3500	133	106	lys211	lys211	PROPN
iajs-3500	133	107	,	,	PUNCT
iajs-3500	133	108	asp124	asp124	PROPN
iajs-3500	133	109	,	,	PUNCT
iajs-3500	133	110	gln123	gln123	PROPN
iajs-3500	133	111	,	,	PUNCT
iajs-3500	133	112	hie122	hie122	PROPN
iajs-3500	133	113	,	,	PUNCT
iajs-3500	133	114	his189	his189	PROPN
iajs-3500	133	115	,	,	PUNCT
iajs-3500	133	116	his250	his250	PROPN
iajs-3500	133	117	leu65	leu65	NOUN
iajs-3500	133	118	,	,	PUNCT
iajs-3500	133	119	met67	met67	PROPN
iajs-3500	133	120	,	,	PUNCT
iajs-3500	133	121	val73	val73	PROPN
iajs-3500	133	122	,	,	PUNCT
iajs-3500	133	123	ile35	ile35	PROPN
iajs-3500	133	124	,	,	PUNCT
iajs-3500	133	125	leu218	leu218	NOUN
iajs-3500	133	126	,	,	PUNCT
iajs-3500	133	127	gly219	gly219	PROPN
iajs-3500	133	128	,	,	PUNCT
iajs-3500	133	129	asn220	asn220	PROPN
iajs-3500	133	130	,	,	PUNCT
iajs-3500	133	131	lys211	lys211	PROPN
iajs-3500	133	132	,	,	PUNCT
iajs-3500	133	133	his250	his250	PROPN
iajs-3500	133	134	,	,	PUNCT
iajs-3500	133	135	his189	his189	PROPN
iajs-3500	133	136	,	,	PUNCT
iajs-3500	133	137	cys208	cys208	NOUN
iajs-3500	133	138	,	,	PUNCT
iajs-3500	133	139	zn303	zn303	PROPN
iajs-3500	133	140	,	,	PUNCT
iajs-3500	133	141	zn302,trp93	zn302,trp93	NUM
iajs-3500	133	142	,	,	PUNCT
iajs-3500	134	1	asp124,gln1	asp124,gln1	PROPN
iajs-3500	134	2	2,hie122,met	2,hie122,met	NUM
iajs-3500	134	3	154	154	NUM
iajs-3500	134	4	,	,	PUNCT
iajs-3500	134	5	glu152	glu152	NOUN
iajs-3500	134	6	bacillus	bacillus	NOUN
iajs-3500	134	7	subtilis	subtili	NOUN
iajs-3500	134	8	docking	docking	NOUN
iajs-3500	134	9	score	score	NOUN
iajs-3500	134	10	(	(	PUNCT
iajs-3500	134	11	kcal	kcal	NOUN
iajs-3500	134	12	/	/	SYM
iajs-3500	134	13	mol	mol	NOUN
iajs-3500	134	14	)	)	PUNCT
iajs-3500	134	15	-6.155	-6.155	PUNCT
iajs-3500	134	16	-3.181	-3.181	NUM
iajs-3500	134	17	-4.594	-4.594	X
iajs-3500	134	18	-3.715	-3.715	X
iajs-3500	134	19	-6.999	-6.999	X
iajs-3500	134	20	binding	bind	VERB
iajs-3500	134	21	interaction	interaction	NOUN
iajs-3500	134	22	hie75	hie75	PROPN
iajs-3500	134	23	,	,	PUNCT
iajs-3500	134	24	tyr74	tyr74	NOUN
iajs-3500	134	25	,	,	PUNCT
iajs-3500	134	26	glu73	glu73	NOUN
iajs-3500	134	27	,	,	PUNCT
iajs-3500	134	28	pro72	pro72	PROPN
iajs-3500	134	29	,	,	PUNCT
iajs-3500	134	30	val104	val104	PROPN
iajs-3500	134	31	,	,	PUNCT
iajs-3500	134	32	ala105	ala105	PROPN
iajs-3500	134	33	,	,	PUNCT
iajs-3500	134	34	gly106	gly106	PROPN
iajs-3500	134	35	,	,	PUNCT
iajs-3500	134	36	thr9	thr9	PROPN
iajs-3500	134	37	,	,	PUNCT
iajs-3500	134	38	arg11	arg11	PROPN
iajs-3500	134	39	,	,	PUNCT
iajs-3500	134	40	his13	his13	PROPN
iajs-3500	134	41	,	,	PUNCT
iajs-3500	134	42	gly14	gly14	NOUN
iajs-3500	134	43	,	,	PUNCT
iajs-3500	134	44	arg15	arg15	PROPN
iajs-3500	134	45	,	,	PUNCT
iajs-3500	134	46	thr16	thr16	PROPN
iajs-3500	134	47	ser76	ser76	NOUN
iajs-3500	134	48	,	,	PUNCT
iajs-3500	134	49	hie75	hie75	PROPN
iajs-3500	134	50	,	,	PUNCT
iajs-3500	134	51	tyr74	tyr74	NOUN
iajs-3500	134	52	,	,	PUNCT
iajs-3500	134	53	glu73	glu73	NOUN
iajs-3500	134	54	,	,	PUNCT
iajs-3500	134	55	pro72	pro72	PROPN
iajs-3500	134	56	,	,	PUNCT
iajs-3500	134	57	thr9	thr9	PROPN
iajs-3500	134	58	,	,	PUNCT
iajs-3500	134	59	arg11	arg11	PROPN
iajs-3500	134	60	,	,	PUNCT
iajs-3500	134	61	gly14	gly14	PROPN
iajs-3500	134	62	,	,	PUNCT
iajs-3500	134	63	arg15	arg15	PROPN
iajs-3500	134	64	,	,	PUNCT
iajs-3500	134	65	thr16	thr16	PROPN
iajs-3500	134	66	,	,	PUNCT
iajs-3500	134	67	pro138	pro138	PROPN
iajs-3500	134	68	,	,	PUNCT
iajs-3500	134	69	val104	val104	PROPN
iajs-3500	134	70	,	,	PUNCT
iajs-3500	134	71	ala105	ala105	PROPN
iajs-3500	134	72	,	,	PUNCT
iajs-3500	134	73	gly106	gly106	PROPN
iajs-3500	134	74	,	,	PUNCT
iajs-3500	134	75	gly107	gly107	PROPN
iajs-3500	134	76	,	,	PUNCT
iajs-3500	134	77	gly110	gly110	PROPN
iajs-3500	134	78	,	,	PUNCT
iajs-3500	134	79	gly111	gly111	PROPN
iajs-3500	134	80	thr9,arg11,his	thr9,arg11,his	PUNCT
iajs-3500	134	81	13,gly14	13,gly14	NUM
iajs-3500	134	82	,	,	PUNCT
iajs-3500	134	83	arg15,thr16	arg15,thr16	ADJ
iajs-3500	134	84	,	,	PUNCT
iajs-3500	134	85	val104	val104	PROPN
iajs-3500	134	86	,	,	PUNCT
iajs-3500	134	87	ala105	ala105	PROPN
iajs-3500	134	88	,	,	PUNCT
iajs-3500	134	89	gly106	gly106	PROPN
iajs-3500	134	90	,	,	PUNCT
iajs-3500	134	91	gly110	gly110	PROPN
iajs-3500	134	92	,	,	PUNCT
iajs-3500	134	93	gly111	gly111	PROPN
iajs-3500	134	94	,	,	PUNCT
iajs-3500	134	95	pro72,glu73	pro72,glu73	NOUN
iajs-3500	134	96	,	,	PUNCT
iajs-3500	134	97	tyr74	tyr74	NOUN
iajs-3500	134	98	,	,	PUNCT
iajs-3500	134	99	hie75	hie75	PROPN
iajs-3500	134	100	glu73	glu73	NOUN
iajs-3500	134	101	,	,	PUNCT
iajs-3500	134	102	tyr74,hie75	tyr74,hie75	NOUN
iajs-3500	134	103	,	,	PUNCT
iajs-3500	134	104	ser76,arg11	ser76,arg11	PROPN
iajs-3500	134	105	arg15	arg15	PROPN
iajs-3500	134	106	,	,	PUNCT
iajs-3500	134	107	glu10	glu10	PROPN
iajs-3500	134	108	,	,	PUNCT
iajs-3500	134	109	ala105	ala105	PROPN
iajs-3500	134	110	,	,	PUNCT
iajs-3500	134	111	gly111	gly111	PROPN
iajs-3500	134	112	,	,	PUNCT
iajs-3500	134	113	gly110	gly110	PROPN
iajs-3500	134	114	thr9,arg11	thr9,arg11	NUM
iajs-3500	134	115	,	,	PUNCT
iajs-3500	134	116	gly14,arg15	gly14,arg15	VERB
iajs-3500	134	117	,	,	PUNCT
iajs-3500	134	118	thr16,pro7	thr16,pro7	NUM
iajs-3500	134	119	2	2	NUM
iajs-3500	134	120	,	,	PUNCT
iajs-3500	134	121	glu73,tyr74	glu73,tyr74	ADJ
iajs-3500	134	122	,	,	PUNCT
iajs-3500	134	123	hie75,ser76	hie75,ser76	NOUN
iajs-3500	134	124	,	,	PUNCT
iajs-3500	134	125	val104,ala1	val104,ala1	PROPN
iajs-3500	134	126	05,gly106,gl	05,gly106,gl	NUM
iajs-3500	134	127	y107,gly110	y107,gly110	PROPN
iajs-3500	134	128	,	,	PUNCT
iajs-3500	134	129	gly111	gly111	PROPN
iajs-3500	134	130	(	(	PUNCT
iajs-3500	134	131	a	a	PRON
iajs-3500	134	132	)	)	PUNCT
iajs-3500	134	133	ihjpas	ihjpa	NOUN
iajs-3500	134	134	.	.	PUNCT
iajs-3500	135	1	2024	2024	NUM
iajs-3500	135	2	,	,	PUNCT
iajs-3500	135	3	37(4	37(4	NOUN
iajs-3500	135	4	)	)	PUNCT
iajs-3500	135	5	305	305	NUM
iajs-3500	135	6	(	(	PUNCT
iajs-3500	135	7	b	b	NOUN
iajs-3500	135	8	)	)	PUNCT
iajs-3500	135	9	figure	figure	NOUN
iajs-3500	135	10	4	4	NUM
iajs-3500	135	11	.	.	PUNCT
iajs-3500	135	12	compound	compound	NOUN
iajs-3500	135	13	b	b	PROPN
iajs-3500	135	14	shows	show	VERB
iajs-3500	135	15	2d	2d	NOUN
iajs-3500	135	16	(	(	PUNCT
iajs-3500	135	17	a	a	NOUN
iajs-3500	135	18	)	)	PUNCT
iajs-3500	135	19	and	and	CCONJ
iajs-3500	135	20	3d	3d	NUM
iajs-3500	135	21	(	(	PUNCT
iajs-3500	135	22	b	b	NOUN
iajs-3500	135	23	)	)	PUNCT
iajs-3500	135	24	structure	structure	NOUN
iajs-3500	135	25	of	of	ADP
iajs-3500	135	26	the	the	DET
iajs-3500	135	27	highest	high	ADJ
iajs-3500	135	28	scoring	scoring	NOUN
iajs-3500	135	29	molecule	molecule	NOUN
iajs-3500	135	30	.	.	PUNCT
iajs-3500	136	1	it	it	PRON
iajs-3500	136	2	docks	dock	VERB
iajs-3500	136	3	with	with	ADP
iajs-3500	136	4	ciprofloxacin	ciprofloxacin	NOUN
iajs-3500	136	5	with	with	ADP
iajs-3500	136	6	a	a	DET
iajs-3500	136	7	score	score	NOUN
iajs-3500	136	8	of	of	ADP
iajs-3500	136	9	-5.746	-5.746	NOUN
iajs-3500	136	10	kcal	kcal	PROPN
iajs-3500	136	11	/	/	SYM
iajs-3500	136	12	mol	mol	NOUN
iajs-3500	136	13	,	,	PUNCT
iajs-3500	136	14	while	while	SCONJ
iajs-3500	136	15	compound	compound	NOUN
iajs-3500	136	16	b	b	NOUN
iajs-3500	136	17	has	have	VERB
iajs-3500	136	18	the	the	DET
iajs-3500	136	19	highest	high	ADJ
iajs-3500	136	20	score	score	NOUN
iajs-3500	136	21	at	at	ADP
iajs-3500	136	22	-7.562	-7.562	ADJ
iajs-3500	136	23	kcal	kcal	PROPN
iajs-3500	136	24	/	/	SYM
iajs-3500	136	25	mol	mol	PROPN
iajs-3500	136	26	.	.	PUNCT
iajs-3500	137	1	it	it	PRON
iajs-3500	137	2	interacts	interact	VERB
iajs-3500	137	3	with	with	ADP
iajs-3500	137	4	three	three	NUM
iajs-3500	137	5	h	h	NOUN
iajs-3500	137	6	-	-	PUNCT
iajs-3500	137	7	bonds	bond	NOUN
iajs-3500	137	8	(	(	PUNCT
iajs-3500	137	9	ser49	ser49	NOUN
iajs-3500	137	10	,	,	PUNCT
iajs-3500	137	11	leu28	leu28	PROPN
iajs-3500	137	12	,	,	PUNCT
iajs-3500	137	13	and	and	CCONJ
iajs-3500	137	14	arg57	arg57	NOUN
iajs-3500	137	15	)	)	PUNCT
iajs-3500	137	16	through	through	ADP
iajs-3500	137	17	a	a	DET
iajs-3500	137	18	hydroxyl	hydroxyl	NOUN
iajs-3500	137	19	group	group	NOUN
iajs-3500	137	20	.	.	PUNCT
iajs-3500	138	1	also	also	ADV
iajs-3500	138	2	,	,	PUNCT
iajs-3500	138	3	there	there	PRON
iajs-3500	138	4	are	be	VERB
iajs-3500	138	5	hydrophobic	hydrophobic	NOUN
iajs-3500	138	6	interactions	interaction	NOUN
iajs-3500	138	7	with	with	ADP
iajs-3500	138	8	the	the	DET
iajs-3500	138	9	nearby	nearby	ADJ
iajs-3500	138	10	amino	amino	NOUN
iajs-3500	138	11	acids	acid	NOUN
iajs-3500	138	12	(	(	PUNCT
iajs-3500	138	13	leu28	leu28	PROPN
iajs-3500	138	14	,	,	PUNCT
iajs-3500	138	15	ile5	ile5	NOUN
iajs-3500	138	16	,	,	PUNCT
iajs-3500	138	17	and	and	CCONJ
iajs-3500	138	18	phe92	phe92	PROPN
iajs-3500	138	19	)	)	PUNCT
iajs-3500	138	20	.	.	PUNCT
iajs-3500	139	1	compound	compound	PROPN
iajs-3500	139	2	c	c	PROPN
iajs-3500	139	3	from	from	ADP
iajs-3500	139	4	e.	e.	PROPN
iajs-3500	139	5	coli	coli	PROPN
iajs-3500	139	6	has	have	VERB
iajs-3500	139	7	the	the	DET
iajs-3500	139	8	best	good	ADJ
iajs-3500	139	9	docking	docking	NOUN
iajs-3500	139	10	score	score	NOUN
iajs-3500	139	11	(	(	PUNCT
iajs-3500	139	12	δg=	δg=	NOUN
iajs-3500	139	13	-8.562	-8.562	PROPN
iajs-3500	139	14	kcal	kcal	PROPN
iajs-3500	139	15	/	/	SYM
iajs-3500	139	16	mol	mol	NOUN
iajs-3500	139	17	)	)	PUNCT
iajs-3500	139	18	compared	compare	VERB
iajs-3500	139	19	to	to	ADP
iajs-3500	139	20	ciprofloxacin	ciprofloxacin	PROPN
iajs-3500	139	21	(	(	PUNCT
iajs-3500	139	22	δg=	δg=	NOUN
iajs-3500	139	23	-7.022	-7.022	NOUN
iajs-3500	139	24	kcal	kcal	PROPN
iajs-3500	139	25	/	/	SYM
iajs-3500	139	26	mol	mol	NOUN
iajs-3500	139	27	)	)	PUNCT
iajs-3500	139	28	.	.	PUNCT
iajs-3500	140	1	it	it	PRON
iajs-3500	140	2	interacts	interact	VERB
iajs-3500	140	3	with	with	ADP
iajs-3500	140	4	five	five	NUM
iajs-3500	140	5	things	thing	NOUN
iajs-3500	140	6	:	:	PUNCT
iajs-3500	140	7	gly77	gly77	PROPN
iajs-3500	140	8	,	,	PUNCT
iajs-3500	140	9	h2o	h2o	PROPN
iajs-3500	140	10	,	,	PUNCT
iajs-3500	140	11	asp73	asp73	PROPN
iajs-3500	140	12	,	,	PUNCT
iajs-3500	140	13	gly102	gly102	PROPN
iajs-3500	140	14	,	,	PUNCT
iajs-3500	140	15	and	and	CCONJ
iajs-3500	140	16	phe104	phe104	NOUN
iajs-3500	140	17	;	;	PUNCT
iajs-3500	140	18	and	and	CCONJ
iajs-3500	140	19	it	it	PRON
iajs-3500	140	20	has	have	VERB
iajs-3500	140	21	a	a	DET
iajs-3500	140	22	p	p	NOUN
iajs-3500	140	23	-	-	PUNCT
iajs-3500	140	24	cation	cation	NOUN
iajs-3500	140	25	with	with	ADP
iajs-3500	140	26	arg76	arg76	NOUN
iajs-3500	140	27	,	,	PUNCT
iajs-3500	140	28	as	as	SCONJ
iajs-3500	140	29	shown	show	VERB
iajs-3500	140	30	in	in	ADP
iajs-3500	140	31	figure	figure	NOUN
iajs-3500	140	32	5	5	NUM
iajs-3500	140	33	.	.	PUNCT
iajs-3500	141	1	(	(	PUNCT
iajs-3500	141	2	a	a	X
iajs-3500	141	3	)	)	PUNCT
iajs-3500	141	4	(	(	PUNCT
iajs-3500	141	5	b	b	X
iajs-3500	141	6	)	)	PUNCT
iajs-3500	141	7	figure	figure	NOUN
iajs-3500	141	8	5	5	NUM
iajs-3500	141	9	.	.	PUNCT
iajs-3500	141	10	compound	compound	NOUN
iajs-3500	141	11	c	c	PROPN
iajs-3500	141	12	shows	show	VERB
iajs-3500	141	13	2d	2d	NOUN
iajs-3500	141	14	(	(	PUNCT
iajs-3500	141	15	a	a	NOUN
iajs-3500	141	16	)	)	PUNCT
iajs-3500	141	17	and	and	CCONJ
iajs-3500	141	18	3d	3d	NUM
iajs-3500	141	19	(	(	PUNCT
iajs-3500	141	20	b	b	NOUN
iajs-3500	141	21	)	)	PUNCT
iajs-3500	141	22	structure	structure	NOUN
iajs-3500	141	23	of	of	ADP
iajs-3500	141	24	the	the	DET
iajs-3500	141	25	highest	high	ADJ
iajs-3500	141	26	scoring	scoring	NOUN
iajs-3500	141	27	molecule	molecule	NOUN
iajs-3500	141	28	.	.	PUNCT
iajs-3500	142	1	ihjpas	ihjpas	PROPN
iajs-3500	142	2	.	.	PUNCT
iajs-3500	143	1	2024	2024	NUM
iajs-3500	143	2	,	,	PUNCT
iajs-3500	143	3	37(4	37(4	NOUN
iajs-3500	143	4	)	)	PUNCT
iajs-3500	143	5	306	306	NUM
iajs-3500	143	6	inside	inside	ADP
iajs-3500	143	7	the	the	DET
iajs-3500	143	8	active	active	ADJ
iajs-3500	143	9	site	site	NOUN
iajs-3500	143	10	of	of	ADP
iajs-3500	143	11	the	the	DET
iajs-3500	143	12	target	target	NOUN
iajs-3500	143	13	protein	protein	NOUN
iajs-3500	143	14	,	,	PUNCT
iajs-3500	143	15	compound	compound	NOUN
iajs-3500	143	16	d	d	NOUN
iajs-3500	143	17	in	in	ADP
iajs-3500	143	18	klebsiella	klebsiella	PROPN
iajs-3500	143	19	pneumonia	pneumonia	NOUN
iajs-3500	143	20	,	,	PUNCT
iajs-3500	143	21	which	which	PRON
iajs-3500	143	22	scores	score	VERB
iajs-3500	143	23	the	the	DET
iajs-3500	143	24	highest	high	ADJ
iajs-3500	143	25	docking	docking	NOUN
iajs-3500	143	26	result	result	NOUN
iajs-3500	143	27	(	(	PUNCT
iajs-3500	143	28	δg=	δg=	NOUN
iajs-3500	143	29	-7.524	-7.524	PROPN
iajs-3500	143	30	kcal	kcal	PROPN
iajs-3500	143	31	/	/	SYM
iajs-3500	143	32	mol	mol	NOUN
iajs-3500	143	33	)	)	PUNCT
iajs-3500	143	34	when	when	SCONJ
iajs-3500	143	35	compared	compare	VERB
iajs-3500	143	36	with	with	ADP
iajs-3500	143	37	ciprofloxacin	ciprofloxacin	PROPN
iajs-3500	143	38	(	(	PUNCT
iajs-3500	143	39	δg=	δg=	NOUN
iajs-3500	143	40	-6.762	-6.762	PUNCT
iajs-3500	143	41	kcal	kcal	NOUN
iajs-3500	143	42	/	/	SYM
iajs-3500	143	43	mol	mol	NOUN
iajs-3500	143	44	)	)	PUNCT
iajs-3500	143	45	,	,	PUNCT
iajs-3500	143	46	it	it	PRON
iajs-3500	143	47	interacts	interact	VERB
iajs-3500	143	48	with	with	ADP
iajs-3500	143	49	and	and	CCONJ
iajs-3500	143	50	binds	bind	VERB
iajs-3500	143	51	to	to	ADP
iajs-3500	143	52	different	different	ADJ
iajs-3500	143	53	amino	amino	NOUN
iajs-3500	143	54	acids	acid	NOUN
iajs-3500	143	55	.	.	PUNCT
iajs-3500	144	1	these	these	DET
iajs-3500	144	2	interactions	interaction	NOUN
iajs-3500	144	3	are	be	AUX
iajs-3500	144	4	three	three	NUM
iajs-3500	144	5	h	h	NOUN
iajs-3500	144	6	-	-	PUNCT
iajs-3500	144	7	bonds	bond	NOUN
iajs-3500	144	8	between	between	ADP
iajs-3500	144	9	(	(	PUNCT
iajs-3500	144	10	asn220&gln123&lys211	asn220&gln123&lys211	NOUN
iajs-3500	144	11	)	)	PUNCT
iajs-3500	144	12	,	,	PUNCT
iajs-3500	144	13	zn303&zn302	zn303&zn302	NOUN
iajs-3500	144	14	(	(	PUNCT
iajs-3500	144	15	chelation	chelation	NOUN
iajs-3500	144	16	bond	bond	NOUN
iajs-3500	144	17	)	)	PUNCT
iajs-3500	144	18	,	,	PUNCT
iajs-3500	144	19	and	and	CCONJ
iajs-3500	144	20	trp93	trp93	PROPN
iajs-3500	144	21	(	(	PUNCT
iajs-3500	144	22	pi	pi	NOUN
iajs-3500	144	23	-	-	PUNCT
iajs-3500	144	24	pi	pi	NOUN
iajs-3500	144	25	stacking	stacking	NOUN
iajs-3500	144	26	)	)	PUNCT
iajs-3500	144	27	,	,	PUNCT
iajs-3500	144	28	as	as	SCONJ
iajs-3500	144	29	shown	show	VERB
iajs-3500	144	30	in	in	ADP
iajs-3500	144	31	figure	figure	NOUN
iajs-3500	144	32	6	6	NUM
iajs-3500	144	33	.	.	PUNCT
iajs-3500	145	1	(	(	PUNCT
iajs-3500	145	2	a	a	X
iajs-3500	145	3	)	)	PUNCT
iajs-3500	145	4	(	(	PUNCT
iajs-3500	145	5	b	b	X
iajs-3500	145	6	)	)	PUNCT
iajs-3500	145	7	figure	figure	NOUN
iajs-3500	145	8	6	6	NUM
iajs-3500	145	9	.	.	PUNCT
iajs-3500	146	1	compound	compound	NOUN
iajs-3500	146	2	d	d	NOUN
iajs-3500	146	3	shows	show	VERB
iajs-3500	146	4	2d	2d	NOUN
iajs-3500	146	5	(	(	PUNCT
iajs-3500	146	6	a	a	NOUN
iajs-3500	146	7	)	)	PUNCT
iajs-3500	146	8	and	and	CCONJ
iajs-3500	146	9	3d	3d	NUM
iajs-3500	146	10	(	(	PUNCT
iajs-3500	146	11	b	b	NOUN
iajs-3500	146	12	)	)	PUNCT
iajs-3500	146	13	structure	structure	NOUN
iajs-3500	146	14	of	of	ADP
iajs-3500	146	15	the	the	DET
iajs-3500	146	16	highest	high	ADJ
iajs-3500	146	17	scoring	scoring	NOUN
iajs-3500	146	18	molecule	molecule	NOUN
iajs-3500	146	19	.	.	PUNCT
iajs-3500	147	1	(	(	PUNCT
iajs-3500	147	2	a	a	X
iajs-3500	147	3	)	)	PUNCT
iajs-3500	147	4	compound	compound	NOUN
iajs-3500	147	5	e	e	NOUN
iajs-3500	147	6	in	in	ADP
iajs-3500	147	7	bacillus	bacillus	NOUN
iajs-3500	147	8	subtilis	subtili	NOUN
iajs-3500	147	9	has	have	VERB
iajs-3500	147	10	the	the	DET
iajs-3500	147	11	highest	high	ADJ
iajs-3500	147	12	docking	docking	NOUN
iajs-3500	147	13	score	score	NOUN
iajs-3500	147	14	(	(	PUNCT
iajs-3500	147	15	δg=	δg=	NOUN
iajs-3500	147	16	-6.99	-6.99	PROPN
iajs-3500	147	17	kcal	kcal	PROPN
iajs-3500	147	18	/	/	SYM
iajs-3500	147	19	mol	mol	NOUN
iajs-3500	147	20	)	)	PUNCT
iajs-3500	147	21	when	when	SCONJ
iajs-3500	147	22	compared	compare	VERB
iajs-3500	147	23	with	with	ADP
iajs-3500	147	24	ciprofloxacin	ciprofloxacin	PROPN
iajs-3500	147	25	(	(	PUNCT
iajs-3500	147	26	δg=	δg=	NOUN
iajs-3500	147	27	-2.874	-2.874	PUNCT
iajs-3500	147	28	kcal	kcal	PROPN
iajs-3500	147	29	/	/	SYM
iajs-3500	147	30	mol	mol	NOUN
iajs-3500	147	31	)	)	PUNCT
iajs-3500	147	32	,	,	PUNCT
iajs-3500	147	33	and	and	CCONJ
iajs-3500	147	34	it	it	PRON
iajs-3500	147	35	has	have	VERB
iajs-3500	147	36	interactions	interaction	NOUN
iajs-3500	147	37	with	with	ADP
iajs-3500	147	38	four	four	NUM
iajs-3500	147	39	h	h	NOUN
iajs-3500	147	40	-	-	PUNCT
iajs-3500	147	41	bonds	bond	NOUN
iajs-3500	147	42	with	with	ADP
iajs-3500	147	43	gly14	gly14	NOUN
iajs-3500	147	44	and	and	CCONJ
iajs-3500	147	45	tyr74&thr9&val164	tyr74&thr9&val164	NOUN
iajs-3500	147	46	,	,	PUNCT
iajs-3500	147	47	as	as	SCONJ
iajs-3500	147	48	shown	show	VERB
iajs-3500	147	49	in	in	ADP
iajs-3500	147	50	figure	figure	NOUN
iajs-3500	147	51	7	7	NUM
iajs-3500	147	52	.	.	PUNCT
iajs-3500	147	53	ihjpas	ihjpas	PROPN
iajs-3500	147	54	.	.	PUNCT
iajs-3500	148	1	2024	2024	NUM
iajs-3500	148	2	,	,	PUNCT
iajs-3500	148	3	37(4	37(4	NOUN
iajs-3500	148	4	)	)	PUNCT
iajs-3500	148	5	307	307	NUM
iajs-3500	148	6	(	(	PUNCT
iajs-3500	148	7	b	b	NOUN
iajs-3500	148	8	)	)	PUNCT
iajs-3500	148	9	figure	figure	NOUN
iajs-3500	148	10	7	7	NUM
iajs-3500	148	11	.	.	PUNCT
iajs-3500	148	12	compound	compound	NOUN
iajs-3500	148	13	e	e	NOUN
iajs-3500	148	14	shows	show	VERB
iajs-3500	148	15	2d	2d	NOUN
iajs-3500	148	16	(	(	PUNCT
iajs-3500	148	17	a	a	NOUN
iajs-3500	148	18	)	)	PUNCT
iajs-3500	148	19	and	and	CCONJ
iajs-3500	148	20	3d	3d	NUM
iajs-3500	148	21	(	(	PUNCT
iajs-3500	148	22	b	b	NOUN
iajs-3500	148	23	)	)	PUNCT
iajs-3500	148	24	structure	structure	NOUN
iajs-3500	148	25	of	of	ADP
iajs-3500	148	26	the	the	DET
iajs-3500	148	27	highest	high	ADJ
iajs-3500	148	28	scoring	scoring	NOUN
iajs-3500	148	29	molecule	molecule	NOUN
iajs-3500	148	30	.	.	PUNCT
iajs-3500	149	1	compound	compound	VERB
iajs-3500	149	2	a	a	PRON
iajs-3500	149	3	in	in	ADP
iajs-3500	149	4	streptococcus	streptococcus	NOUN
iajs-3500	149	5	pyogenes	pyogene	NOUN
iajs-3500	149	6	has	have	VERB
iajs-3500	149	7	the	the	DET
iajs-3500	149	8	highest	high	ADJ
iajs-3500	149	9	docking	docking	NOUN
iajs-3500	149	10	score	score	NOUN
iajs-3500	149	11	(	(	PUNCT
iajs-3500	149	12	δg	δg	NOUN
iajs-3500	149	13	=	=	SYM
iajs-3500	149	14	-6.762	-6.762	PUNCT
iajs-3500	149	15	kcal	kcal	NOUN
iajs-3500	149	16	/	/	SYM
iajs-3500	149	17	mol	mol	NOUN
iajs-3500	149	18	)	)	PUNCT
iajs-3500	149	19	when	when	SCONJ
iajs-3500	149	20	compared	compare	VERB
iajs-3500	149	21	with	with	ADP
iajs-3500	149	22	ciprofloxacin	ciprofloxacin	PROPN
iajs-3500	149	23	(	(	PUNCT
iajs-3500	149	24	δg	δg	PROPN
iajs-3500	149	25	=	=	SYM
iajs-3500	149	26	-2.874	-2.874	PUNCT
iajs-3500	149	27	kcal	kcal	PROPN
iajs-3500	149	28	/	/	SYM
iajs-3500	149	29	mol	mol	NOUN
iajs-3500	149	30	)	)	PUNCT
iajs-3500	149	31	.	.	PUNCT
iajs-3500	150	1	figure	figure	NOUN
iajs-3500	150	2	8	8	NUM
iajs-3500	150	3	illustrates	illustrate	VERB
iajs-3500	150	4	its	its	PRON
iajs-3500	150	5	interactions	interaction	NOUN
iajs-3500	150	6	with	with	ADP
iajs-3500	150	7	five	five	NUM
iajs-3500	150	8	h	h	NOUN
iajs-3500	150	9	-	-	PUNCT
iajs-3500	150	10	bonds	bond	NOUN
iajs-3500	150	11	,	,	PUNCT
iajs-3500	150	12	including	include	VERB
iajs-3500	150	13	tyr389	tyr389	PROPN
iajs-3500	150	14	,	,	PUNCT
iajs-3500	150	15	ser279	ser279	PROPN
iajs-3500	150	16	,	,	PUNCT
iajs-3500	150	17	ser280	ser280	ADJ
iajs-3500	150	18	,	,	PUNCT
iajs-3500	150	19	and	and	CCONJ
iajs-3500	150	20	h2o	h2o	VERB
iajs-3500	150	21	with	with	ADP
iajs-3500	150	22	a	a	DET
iajs-3500	150	23	hydroxyl	hydroxyl	NOUN
iajs-3500	150	24	group	group	NOUN
iajs-3500	150	25	.	.	PUNCT
iajs-3500	151	1	(	(	PUNCT
iajs-3500	151	2	a	a	X
iajs-3500	151	3	)	)	PUNCT
iajs-3500	151	4	(	(	PUNCT
iajs-3500	151	5	b	b	X
iajs-3500	151	6	)	)	PUNCT
iajs-3500	151	7	figure	figure	NOUN
iajs-3500	151	8	8	8	NUM
iajs-3500	151	9	.	.	PUNCT
iajs-3500	152	1	compound	compound	VERB
iajs-3500	152	2	a	a	DET
iajs-3500	152	3	shows	show	NOUN
iajs-3500	152	4	2d	2d	NOUN
iajs-3500	152	5	(	(	PUNCT
iajs-3500	152	6	a	a	NOUN
iajs-3500	152	7	)	)	PUNCT
iajs-3500	152	8	and	and	CCONJ
iajs-3500	152	9	3d	3d	NUM
iajs-3500	152	10	(	(	PUNCT
iajs-3500	152	11	b	b	NOUN
iajs-3500	152	12	)	)	PUNCT
iajs-3500	152	13	structure	structure	NOUN
iajs-3500	152	14	of	of	ADP
iajs-3500	152	15	the	the	DET
iajs-3500	152	16	highest	high	ADJ
iajs-3500	152	17	scoring	scoring	NOUN
iajs-3500	152	18	molecule	molecule	NOUN
iajs-3500	152	19	.	.	PUNCT
iajs-3500	153	1	4	4	X
iajs-3500	153	2	.	.	X
iajs-3500	153	3	conclusion	conclusion	NOUN
iajs-3500	153	4	molecular	molecular	ADJ
iajs-3500	153	5	docking	docking	NOUN
iajs-3500	153	6	has	have	AUX
iajs-3500	153	7	been	be	AUX
iajs-3500	153	8	considered	consider	VERB
iajs-3500	153	9	one	one	NUM
iajs-3500	153	10	of	of	ADP
iajs-3500	153	11	the	the	DET
iajs-3500	153	12	most	most	ADV
iajs-3500	153	13	attractive	attractive	ADJ
iajs-3500	153	14	approaches	approach	NOUN
iajs-3500	153	15	used	use	VERB
iajs-3500	153	16	in	in	ADP
iajs-3500	153	17	the	the	DET
iajs-3500	153	18	drug	drug	NOUN
iajs-3500	153	19	design	design	NOUN
iajs-3500	153	20	process	process	NOUN
iajs-3500	153	21	.	.	PUNCT
iajs-3500	154	1	it	it	PRON
iajs-3500	154	2	enables	enable	VERB
iajs-3500	154	3	researchers	researcher	NOUN
iajs-3500	154	4	to	to	PART
iajs-3500	154	5	virtually	virtually	ADV
iajs-3500	154	6	enhance	enhance	VERB
iajs-3500	154	7	binding	bind	VERB
iajs-3500	154	8	affinity	affinity	NOUN
iajs-3500	154	9	and	and	CCONJ
iajs-3500	154	10	develop	develop	VERB
iajs-3500	154	11	more	more	ADV
iajs-3500	154	12	potent	potent	ADJ
iajs-3500	154	13	pharmacological	pharmacological	ADJ
iajs-3500	154	14	agents	agent	NOUN
iajs-3500	154	15	before	before	ADP
iajs-3500	154	16	laboratory	laboratory	NOUN
iajs-3500	154	17	work	work	NOUN
iajs-3500	154	18	.	.	PUNCT
iajs-3500	155	1	these	these	DET
iajs-3500	155	2	chemicals	chemical	NOUN
iajs-3500	155	3	have	have	AUX
iajs-3500	155	4	shown	show	VERB
iajs-3500	155	5	a	a	DET
iajs-3500	155	6	strong	strong	ADJ
iajs-3500	155	7	affinity	affinity	NOUN
iajs-3500	155	8	for	for	ADP
iajs-3500	155	9	binding	bind	VERB
iajs-3500	155	10	.	.	PUNCT
iajs-3500	156	1	the	the	DET
iajs-3500	156	2	active	active	ADJ
iajs-3500	156	3	site	site	NOUN
iajs-3500	156	4	was	be	AUX
iajs-3500	156	5	determined	determine	VERB
iajs-3500	156	6	on	on	ADP
iajs-3500	156	7	the	the	DET
iajs-3500	156	8	levitating	levitate	VERB
iajs-3500	156	9	ligand	ligand	NOUN
iajs-3500	156	10	of	of	ADP
iajs-3500	156	11	the	the	DET
iajs-3500	156	12	crystal	crystal	NOUN
iajs-3500	156	13	ihjpas	ihjpas	PROPN
iajs-3500	156	14	.	.	PUNCT
iajs-3500	157	1	2024	2024	NUM
iajs-3500	157	2	,	,	PUNCT
iajs-3500	157	3	37(4	37(4	NOUN
iajs-3500	157	4	)	)	PUNCT
iajs-3500	157	5	308	308	NUM
iajs-3500	157	6	inside	inside	ADP
iajs-3500	157	7	the	the	DET
iajs-3500	157	8	protein	protein	NOUN
iajs-3500	157	9	active	active	ADJ
iajs-3500	157	10	site	site	NOUN
iajs-3500	157	11	,	,	PUNCT
iajs-3500	157	12	with	with	ADP
iajs-3500	157	13	varied	varied	ADJ
iajs-3500	157	14	chemical	chemical	NOUN
iajs-3500	157	15	interactions	interaction	NOUN
iajs-3500	157	16	in	in	ADP
iajs-3500	157	17	addition	addition	NOUN
iajs-3500	157	18	to	to	ADP
iajs-3500	157	19	higher	high	ADJ
iajs-3500	157	20	docking	docking	NOUN
iajs-3500	157	21	scores	score	NOUN
iajs-3500	157	22	for	for	ADP
iajs-3500	157	23	compounds	compound	NOUN
iajs-3500	157	24	a	a	DET
iajs-3500	157	25	-	-	PUNCT
iajs-3500	157	26	e	e	NOUN
iajs-3500	157	27	accordingly	accordingly	ADV
iajs-3500	157	28	.	.	PUNCT
iajs-3500	158	1	the	the	DET
iajs-3500	158	2	active	active	ADJ
iajs-3500	158	3	site	site	NOUN
iajs-3500	158	4	was	be	AUX
iajs-3500	158	5	determined	determine	VERB
iajs-3500	158	6	by	by	ADP
iajs-3500	158	7	raising	raise	VERB
iajs-3500	158	8	the	the	DET
iajs-3500	158	9	ligand	ligand	NOUN
iajs-3500	158	10	with	with	ADP
iajs-3500	158	11	the	the	DET
iajs-3500	158	12	crystal	crystal	NOUN
iajs-3500	158	13	.	.	PUNCT
iajs-3500	159	1	the	the	DET
iajs-3500	159	2	prediction	prediction	NOUN
iajs-3500	159	3	of	of	ADP
iajs-3500	159	4	the	the	DET
iajs-3500	159	5	theoretical	theoretical	ADJ
iajs-3500	159	6	study	study	NOUN
iajs-3500	159	7	for	for	ADP
iajs-3500	159	8	five	five	NUM
iajs-3500	159	9	compounds	compound	NOUN
iajs-3500	159	10	is	be	AUX
iajs-3500	159	11	drug	drug	NOUN
iajs-3500	159	12	likeness	likeness	NOUN
iajs-3500	159	13	compounds	compound	NOUN
iajs-3500	159	14	with	with	ADP
iajs-3500	159	15	anti	anti	ADJ
iajs-3500	159	16	-	-	ADJ
iajs-3500	159	17	bacterial	bacterial	ADJ
iajs-3500	159	18	activity	activity	NOUN
iajs-3500	159	19	.	.	PUNCT
iajs-3500	160	1	results	result	NOUN
iajs-3500	160	2	show	show	VERB
iajs-3500	160	3	that	that	SCONJ
iajs-3500	160	4	compound	compound	NOUN
iajs-3500	160	5	c	c	PROPN
iajs-3500	160	6	has	have	VERB
iajs-3500	160	7	the	the	DET
iajs-3500	160	8	highest	high	ADJ
iajs-3500	160	9	activity	activity	NOUN
iajs-3500	160	10	against	against	ADP
iajs-3500	160	11	e.	e.	PROPN
iajs-3500	160	12	coli	coli	PROPN
iajs-3500	160	13	through	through	ADP
iajs-3500	160	14	interaction	interaction	NOUN
iajs-3500	160	15	with	with	ADP
iajs-3500	160	16	gyrb	gyrb	PROPN
iajs-3500	160	17	protein	protein	NOUN
iajs-3500	160	18	,	,	PUNCT
iajs-3500	160	19	compound	compound	NOUN
iajs-3500	160	20	b	b	NOUN
iajs-3500	160	21	with	with	ADP
iajs-3500	160	22	staphylococcus	staphylococcus	NOUN
iajs-3500	160	23	aureus	aureus	NOUN
iajs-3500	160	24	through	through	ADP
iajs-3500	160	25	their	their	PRON
iajs-3500	160	26	interaction	interaction	NOUN
iajs-3500	160	27	with	with	ADP
iajs-3500	160	28	s1	s1	NOUN
iajs-3500	160	29	:	:	PUNCT
iajs-3500	160	30	dhfr	dhfr	NOUN
iajs-3500	160	31	protein	protein	NOUN
iajs-3500	160	32	,	,	PUNCT
iajs-3500	160	33	and	and	CCONJ
iajs-3500	160	34	compound	compound	NOUN
iajs-3500	160	35	e	e	NOUN
iajs-3500	160	36	against	against	ADP
iajs-3500	160	37	bacillus	bacillus	NOUN
iajs-3500	160	38	subtilis	subtili	NOUN
iajs-3500	160	39	through	through	ADP
iajs-3500	160	40	their	their	PRON
iajs-3500	160	41	interaction	interaction	NOUN
iajs-3500	160	42	with	with	ADP
iajs-3500	160	43	azobenzene	azobenzene	NOUN
iajs-3500	160	44	reductase	reductase	NOUN
iajs-3500	160	45	protein	protein	NOUN
iajs-3500	160	46	.	.	PUNCT
iajs-3500	161	1	moreover	moreover	ADV
iajs-3500	161	2	,	,	PUNCT
iajs-3500	161	3	compound	compound	NOUN
iajs-3500	161	4	d	d	NOUN
iajs-3500	161	5	interacts	interact	VERB
iajs-3500	161	6	with	with	ADP
iajs-3500	161	7	the	the	DET
iajs-3500	161	8	ndm-1	ndm-1	ADJ
iajs-3500	161	9	protein	protein	NOUN
iajs-3500	161	10	to	to	PART
iajs-3500	161	11	combat	combat	VERB
iajs-3500	161	12	klebsiella	klebsiella	NOUN
iajs-3500	161	13	pneumoniae	pneumoniae	NOUN
iajs-3500	161	14	,	,	PUNCT
iajs-3500	161	15	while	while	SCONJ
iajs-3500	161	16	compound	compound	VERB
iajs-3500	161	17	a	a	DET
iajs-3500	161	18	interacts	interact	VERB
iajs-3500	161	19	with	with	ADP
iajs-3500	161	20	the	the	DET
iajs-3500	161	21	cysteine	cysteine	NOUN
iajs-3500	161	22	protease	protease	NOUN
iajs-3500	161	23	spe	spe	PROPN
iajs-3500	161	24	b	b	NOUN
iajs-3500	161	25	to	to	PART
iajs-3500	161	26	combat	combat	VERB
iajs-3500	161	27	streptococcus	streptococcus	NOUN
iajs-3500	161	28	pyogenes	pyogene	NOUN
iajs-3500	161	29	.	.	PUNCT
iajs-3500	162	1	calculated	calculate	VERB
iajs-3500	162	2	chemical	chemical	NOUN
iajs-3500	162	3	properties	property	NOUN
iajs-3500	162	4	(	(	PUNCT
iajs-3500	162	5	such	such	ADJ
iajs-3500	162	6	as	as	ADP
iajs-3500	162	7	ionization	ionization	NOUN
iajs-3500	162	8	energy	energy	NOUN
iajs-3500	162	9	,	,	PUNCT
iajs-3500	162	10	electronic	electronic	ADJ
iajs-3500	162	11	affinity	affinity	NOUN
iajs-3500	162	12	,	,	PUNCT
iajs-3500	162	13	donating	donate	VERB
iajs-3500	162	14	or	or	CCONJ
iajs-3500	162	15	accepting	accept	VERB
iajs-3500	162	16	hydrogen	hydrogen	NOUN
iajs-3500	162	17	bonds	bond	NOUN
iajs-3500	162	18	,	,	PUNCT
iajs-3500	162	19	etc	etc	X
iajs-3500	162	20	.	.	X
iajs-3500	162	21	)	)	PUNCT
iajs-3500	162	22	indicate	indicate	VERB
iajs-3500	162	23	that	that	SCONJ
iajs-3500	162	24	these	these	DET
iajs-3500	162	25	molecules	molecule	NOUN
iajs-3500	162	26	have	have	VERB
iajs-3500	162	27	unique	unique	ADJ
iajs-3500	162	28	therapeutic	therapeutic	ADJ
iajs-3500	162	29	properties	property	NOUN
iajs-3500	162	30	that	that	PRON
iajs-3500	162	31	can	can	AUX
iajs-3500	162	32	be	be	AUX
iajs-3500	162	33	employed	employ	VERB
iajs-3500	162	34	to	to	PART
iajs-3500	162	35	overcome	overcome	VERB
iajs-3500	162	36	the	the	DET
iajs-3500	162	37	problem	problem	NOUN
iajs-3500	162	38	of	of	ADP
iajs-3500	162	39	bacterial	bacterial	ADJ
iajs-3500	162	40	resistance	resistance	NOUN
iajs-3500	162	41	.	.	PUNCT
iajs-3500	163	1	in	in	ADP
iajs-3500	163	2	the	the	DET
iajs-3500	163	3	dft	dft	PROPN
iajs-3500	163	4	,	,	PUNCT
iajs-3500	163	5	compound	compound	NOUN
iajs-3500	163	6	e	e	NOUN
iajs-3500	163	7	has	have	VERB
iajs-3500	163	8	the	the	DET
iajs-3500	163	9	lowest	low	ADJ
iajs-3500	163	10	energy	energy	NOUN
iajs-3500	163	11	gap	gap	NOUN
iajs-3500	163	12	,	,	PUNCT
iajs-3500	163	13	while	while	SCONJ
iajs-3500	163	14	compound	compound	NOUN
iajs-3500	163	15	c	c	NOUN
iajs-3500	163	16	has	have	VERB
iajs-3500	163	17	the	the	DET
iajs-3500	163	18	largest	large	ADJ
iajs-3500	163	19	energy	energy	NOUN
iajs-3500	163	20	gap	gap	NOUN
iajs-3500	163	21	.	.	PUNCT
iajs-3500	164	1	acknowledgment	acknowledgment	NOUN
iajs-3500	164	2	the	the	DET
iajs-3500	164	3	authors	author	NOUN
iajs-3500	164	4	thank	thank	VERB
iajs-3500	164	5	the	the	DET
iajs-3500	164	6	staff	staff	NOUN
iajs-3500	164	7	of	of	ADP
iajs-3500	164	8	the	the	DET
iajs-3500	164	9	laboratories	laboratory	NOUN
iajs-3500	164	10	of	of	ADP
iajs-3500	164	11	the	the	DET
iajs-3500	164	12	college	college	NOUN
iajs-3500	164	13	of	of	ADP
iajs-3500	164	14	science	science	NOUN
iajs-3500	164	15	for	for	ADP
iajs-3500	164	16	women	woman	NOUN
iajs-3500	164	17	,	,	PUNCT
iajs-3500	164	18	university	university	NOUN
iajs-3500	164	19	of	of	ADP
iajs-3500	164	20	baghdad	baghdad	PROPN
iajs-3500	164	21	.	.	PUNCT
iajs-3500	165	1	conflict	conflict	NOUN
iajs-3500	165	2	of	of	ADP
iajs-3500	165	3	interest	interest	NOUN
iajs-3500	165	4	there	there	PRON
iajs-3500	165	5	are	be	VERB
iajs-3500	165	6	no	no	DET
iajs-3500	165	7	conflicts	conflict	NOUN
iajs-3500	165	8	of	of	ADP
iajs-3500	165	9	interest	interest	NOUN
iajs-3500	165	10	.	.	PUNCT
iajs-3500	166	1	funding	fund	VERB
iajs-3500	166	2	none	none	NOUN
iajs-3500	166	3	.	.	PUNCT
iajs-3500	167	1	ethical	ethical	ADJ
iajs-3500	167	2	clearance	clearance	NOUN
iajs-3500	167	3	this	this	DET
iajs-3500	167	4	work	work	NOUN
iajs-3500	167	5	has	have	AUX
iajs-3500	167	6	been	be	AUX
iajs-3500	167	7	approved	approve	VERB
iajs-3500	167	8	by	by	ADP
iajs-3500	167	9	the	the	DET
iajs-3500	167	10	scientific	scientific	ADJ
iajs-3500	167	11	committee	committee	NOUN
iajs-3500	167	12	at	at	ADP
iajs-3500	167	13	the	the	DET
iajs-3500	167	14	university	university	NOUN
iajs-3500	167	15	of	of	ADP
iajs-3500	167	16	baghdad/	baghdad/	NUM
iajs-3500	167	17	college	college	NOUN
iajs-3500	167	18	science	science	NOUN
iajs-3500	167	19	for	for	ADP
iajs-3500	167	20	women	woman	NOUN
iajs-3500	167	21	.	.	PUNCT
iajs-3500	168	1	references	reference	NOUN
iajs-3500	168	2	1	1	NUM
iajs-3500	168	3	.	.	PUNCT
iajs-3500	168	4	al	al	PROPN
iajs-3500	168	5	salman	salman	PROPN
iajs-3500	168	6	,	,	PUNCT
iajs-3500	168	7	j.	j.	PROPN
iajs-3500	168	8	;	;	PUNCT
iajs-3500	168	9	al	al	PROPN
iajs-3500	168	10	dabal	dabal	PROPN
iajs-3500	168	11	,	,	PUNCT
iajs-3500	168	12	l.	l.	PROPN
iajs-3500	168	13	;	;	PUNCT
iajs-3500	168	14	bassetti	bassetti	NOUN
iajs-3500	168	15	,	,	PUNCT
iajs-3500	168	16	m.	m.	NOUN
iajs-3500	168	17	;	;	PUNCT
iajs-3500	168	18	alfouzan	alfouzan	PROPN
iajs-3500	168	19	,	,	PUNCT
iajs-3500	168	20	w.a	w.a	PROPN
iajs-3500	168	21	.	.	PROPN
iajs-3500	168	22	;	;	PUNCT
iajs-3500	168	23	al	al	PROPN
iajs-3500	168	24	maslamani	maslamani	PROPN
iajs-3500	168	25	,	,	PUNCT
iajs-3500	168	26	m.	m.	NOUN
iajs-3500	168	27	;	;	PUNCT
iajs-3500	168	28	alraddadi	alraddadi	NOUN
iajs-3500	168	29	,	,	PUNCT
iajs-3500	168	30	b.	b.	PROPN
iajs-3500	168	31	;	;	PUNCT
iajs-3500	168	32	elhoufi	elhoufi	PROPN
iajs-3500	168	33	,	,	PUNCT
iajs-3500	168	34	a.	a.	NOUN
iajs-3500	168	35	;	;	PUNCT
iajs-3500	168	36	enani	enani	PROPN
iajs-3500	168	37	,	,	PUNCT
iajs-3500	168	38	m.	m.	NOUN
iajs-3500	168	39	;	;	PUNCT
iajs-3500	168	40	khamis	khamis	PROPN
iajs-3500	168	41	,	,	PUNCT
iajs-3500	168	42	f.a	f.a	PROPN
iajs-3500	168	43	.	.	PROPN
iajs-3500	168	44	;	;	PUNCT
iajs-3500	168	45	mokkadas	mokkadas	PROPN
iajs-3500	168	46	,	,	PUNCT
iajs-3500	168	47	e.	e.	PROPN
iajs-3500	168	48	;	;	PUNCT
iajs-3500	168	49	romany	romany	PROPN
iajs-3500	168	50	,	,	PUNCT
iajs-3500	168	51	i.	i.	PROPN
iajs-3500	168	52	;	;	PUNCT
iajs-3500	168	53	somily	somily	ADV
iajs-3500	168	54	,	,	PUNCT
iajs-3500	168	55	a.	a.	NOUN
iajs-3500	168	56	;	;	PUNCT
iajs-3500	168	57	kanj	kanj	PROPN
iajs-3500	168	58	,	,	PUNCT
iajs-3500	168	59	s.	s.	PROPN
iajs-3500	168	60	management	management	PROPN
iajs-3500	168	61	of	of	ADP
iajs-3500	168	62	infections	infection	NOUN
iajs-3500	168	63	caused	cause	VERB
iajs-3500	168	64	by	by	ADP
iajs-3500	168	65	who	who	PRON
iajs-3500	168	66	critical	critical	ADJ
iajs-3500	168	67	priority	priority	NOUN
iajs-3500	168	68	gram	gram	NOUN
iajs-3500	168	69	-	-	PUNCT
iajs-3500	168	70	negative	negative	ADJ
iajs-3500	168	71	pathogens	pathogen	NOUN
iajs-3500	168	72	in	in	ADP
iajs-3500	168	73	arab	arab	ADJ
iajs-3500	168	74	countries	country	NOUN
iajs-3500	168	75	of	of	ADP
iajs-3500	168	76	the	the	DET
iajs-3500	168	77	middle	middle	PROPN
iajs-3500	168	78	east	east	PROPN
iajs-3500	168	79	:	:	PUNCT
iajs-3500	168	80	a	a	DET
iajs-3500	168	81	consensus	consensus	NOUN
iajs-3500	168	82	paper	paper	NOUN
iajs-3500	168	83	.	.	PUNCT
iajs-3500	169	1	international	international	ADJ
iajs-3500	169	2	journal	journal	PROPN
iajs-3500	169	3	of	of	ADP
iajs-3500	169	4	antimicrobial	antimicrobial	ADJ
iajs-3500	169	5	agents	agent	NOUN
iajs-3500	169	6	2020	2020	NUM
iajs-3500	169	7	,	,	PUNCT
iajs-3500	169	8	56(4	56(4	NUM
iajs-3500	169	9	)	)	PUNCT
iajs-3500	169	10	,	,	PUNCT
iajs-3500	169	11	106104	106104	NUM
iajs-3500	169	12	.	.	PUNCT
iajs-3500	170	1	https://doi.org/10.1016/j.ijantimicag.2020.106104	https://doi.org/10.1016/j.ijantimicag.2020.106104	PROPN
iajs-3500	170	2	.	.	PUNCT
iajs-3500	171	1	2	2	X
iajs-3500	171	2	.	.	X
iajs-3500	171	3	jain	jain	PROPN
iajs-3500	171	4	,	,	PUNCT
iajs-3500	171	5	s.d	s.d	PROPN
iajs-3500	171	6	.	.	PROPN
iajs-3500	171	7	;	;	PUNCT
iajs-3500	171	8	gupta	gupta	PROPN
iajs-3500	171	9	,	,	PUNCT
iajs-3500	171	10	a.	a.	NOUN
iajs-3500	171	11	chemistry	chemistry	NOUN
iajs-3500	171	12	of	of	ADP
iajs-3500	171	13	fluoroquinones	fluoroquinone	NOUN
iajs-3500	171	14	in	in	ADP
iajs-3500	171	15	the	the	DET
iajs-3500	171	16	management	management	NOUN
iajs-3500	171	17	of	of	ADP
iajs-3500	171	18	tuberculosis	tuberculosis	NOUN
iajs-3500	171	19	(	(	PUNCT
iajs-3500	171	20	tb	tb	NOUN
iajs-3500	171	21	):	):	PUNCT
iajs-3500	171	22	an	an	DET
iajs-3500	171	23	overview	overview	NOUN
iajs-3500	171	24	.	.	PUNCT
iajs-3500	172	1	asian	asian	ADJ
iajs-3500	172	2	journal	journal	PROPN
iajs-3500	172	3	of	of	ADP
iajs-3500	172	4	pharmaceutical	pharmaceutical	ADJ
iajs-3500	172	5	research	research	NOUN
iajs-3500	172	6	2021	2021	NUM
iajs-3500	172	7	,	,	PUNCT
iajs-3500	172	8	11(1	11(1	NUM
iajs-3500	172	9	)	)	PUNCT
iajs-3500	172	10	,	,	PUNCT
iajs-3500	172	11	55	55	NUM
iajs-3500	172	12	-	-	SYM
iajs-3500	172	13	59	59	NUM
iajs-3500	172	14	.	.	PUNCT
iajs-3500	173	1	http://dx.doi.org/10.5958/2231-5691.2021.00011.3	http://dx.doi.org/10.5958/2231-5691.2021.00011.3	PROPN
iajs-3500	173	2	.	.	PUNCT
iajs-3500	174	1	3	3	X
iajs-3500	174	2	.	.	NUM
iajs-3500	174	3	alabdali	alabdali	VERB
iajs-3500	174	4	,	,	PUNCT
iajs-3500	174	5	a.y.m	a.y.m	ADJ
iajs-3500	174	6	.	.	PUNCT
iajs-3500	174	7	;	;	PUNCT
iajs-3500	175	1	khalid	khalid	PROPN
iajs-3500	175	2	,	,	PUNCT
iajs-3500	175	3	r.	r.	PROPN
iajs-3500	175	4	;	;	PUNCT
iajs-3500	175	5	kzar	kzar	PROPN
iajs-3500	175	6	,	,	PUNCT
iajs-3500	175	7	m.	m.	NOUN
iajs-3500	175	8	;	;	PUNCT
iajs-3500	175	9	ezzat	ezzat	ADJ
iajs-3500	175	10	,	,	PUNCT
iajs-3500	175	11	m.o	m.o	PROPN
iajs-3500	175	12	.	.	PROPN
iajs-3500	175	13	;	;	PUNCT
iajs-3500	175	14	huei	huei	PROPN
iajs-3500	175	15	,	,	PUNCT
iajs-3500	175	16	g.m	g.m	PROPN
iajs-3500	175	17	.	.	PROPN
iajs-3500	175	18	;	;	PUNCT
iajs-3500	175	19	hsia	hsia	PROPN
iajs-3500	175	20	,	,	PUNCT
iajs-3500	175	21	t.w	t.w	PROPN
iajs-3500	175	22	.	.	PROPN
iajs-3500	175	23	;	;	PUNCT
iajs-3500	175	24	mogana	mogana	PROPN
iajs-3500	175	25	,	,	PUNCT
iajs-3500	175	26	r.	r.	PROPN
iajs-3500	175	27	;	;	PUNCT
iajs-3500	175	28	rahman	rahman	PROPN
iajs-3500	175	29	,	,	PUNCT
iajs-3500	175	30	h.	h.	PROPN
iajs-3500	175	31	;	;	PUNCT
iajs-3500	175	32	abd	abd	PROPN
iajs-3500	175	33	razik	razik	PROPN
iajs-3500	175	34	,	,	PUNCT
iajs-3500	175	35	b.m	b.m	PROPN
iajs-3500	175	36	.	.	PROPN
iajs-3500	175	37	;	;	PUNCT
iajs-3500	175	38	issac	issac	NOUN
iajs-3500	175	39	,	,	PUNCT
iajs-3500	175	40	p.k	p.k	PROPN
iajs-3500	175	41	.	.	PUNCT
iajs-3500	175	42	;	;	PUNCT
iajs-3500	175	43	chinnappan	chinnappan	PROPN
iajs-3500	175	44	,	,	PUNCT
iajs-3500	175	45	s.	s.	PROPN
iajs-3500	175	46	;	;	PUNCT
iajs-3500	175	47	khalivulla	khalivulla	PROPN
iajs-3500	175	48	,	,	PUNCT
iajs-3500	175	49	s.i	s.i	PROPN
iajs-3500	175	50	.	.	PROPN
iajs-3500	175	51	design	design	PROPN
iajs-3500	175	52	,	,	PUNCT
iajs-3500	175	53	synthesis	synthesis	NOUN
iajs-3500	175	54	,	,	PUNCT
iajs-3500	175	55	in	in	ADP
iajs-3500	175	56	silico	silico	NOUN
iajs-3500	175	57	and	and	CCONJ
iajs-3500	175	58	antibacterial	antibacterial	ADJ
iajs-3500	175	59	evaluation	evaluation	NOUN
iajs-3500	175	60	of	of	ADP
iajs-3500	175	61	curcumin	curcumin	NOUN
iajs-3500	175	62	derivatives	derivative	NOUN
iajs-3500	175	63	loaded	load	VERB
iajs-3500	175	64	nanofiber	nanofiber	NOUN
iajs-3500	175	65	as	as	ADP
iajs-3500	175	66	potential	potential	ADJ
iajs-3500	175	67	wound	wound	NOUN
iajs-3500	175	68	healing	heal	VERB
iajs-3500	175	69	agents	agent	NOUN
iajs-3500	175	70	.	.	PUNCT
iajs-3500	176	1	journal	journal	PROPN
iajs-3500	176	2	of	of	ADP
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iajs-3500	176	11	)	)	PUNCT
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iajs-3500	176	14	.	.	PUNCT
iajs-3500	177	1	https://doi.org/10.1016/j.jksus.2022.102205	https://doi.org/10.1016/j.jksus.2022.102205	PROPN
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iajs-3500	178	2	.	.	X
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iajs-3500	178	7	ouchetto	ouchetto	ADJ
iajs-3500	178	8	,	,	PUNCT
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iajs-3500	178	10	;	;	PUNCT
iajs-3500	178	11	ouchetto	ouchetto	ADJ
iajs-3500	178	12	,	,	PUNCT
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iajs-3500	178	18	;	;	PUNCT
iajs-3500	178	19	khouili	khouili	NOUN
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iajs-3500	178	25	quinoline	quinoline	NOUN
iajs-3500	178	26	derivatives	derivative	NOUN
iajs-3500	178	27	and	and	CCONJ
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iajs-3500	178	29	potential	potential	ADJ
iajs-3500	178	30	biological	biological	ADJ
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iajs-3500	179	4	2021	2021	NUM
iajs-3500	179	5	,	,	PUNCT
iajs-3500	179	6	18(3	18(3	NUM
iajs-3500	179	7	)	)	PUNCT
iajs-3500	179	8	,	,	PUNCT
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iajs-3500	180	2	.	.	PUNCT
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iajs-3500	181	10	https://doi.org/10.1016/j.jksus.2022.102205	https://doi.org/10.1016/j.jksus.2022.102205	PROPN
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iajs-3500	181	12	ihjpas	ihjpas	PROPN
iajs-3500	181	13	.	.	PUNCT
iajs-3500	182	1	2024	2024	NUM
iajs-3500	182	2	,	,	PUNCT
iajs-3500	182	3	37(4	37(4	PROPN
iajs-3500	182	4	)	)	PUNCT
iajs-3500	182	5	309	309	NUM
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iajs-3500	182	7	.	.	PUNCT
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iajs-3500	183	6	;	;	PUNCT
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iajs-3500	185	2	.	.	PUNCT
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iajs-3500	186	2	.	.	X
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iajs-3500	199	19	e.a	e.a	PROPN
iajs-3500	199	20	.	.	PROPN
iajs-3500	199	21	;	;	PUNCT
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iajs-3500	199	23	,	,	PUNCT
iajs-3500	199	24	s.a	s.a	PROPN
iajs-3500	199	25	.	.	PROPN
iajs-3500	199	26	;	;	PUNCT
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iajs-3500	199	28	,	,	PUNCT
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iajs-3500	199	44	and	and	CCONJ
iajs-3500	199	45	antifungal	antifungal	ADJ
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iajs-3500	200	7	,	,	PUNCT
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iajs-3500	200	9	,	,	PUNCT
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iajs-3500	200	11	-	-	SYM
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iajs-3500	200	13	.	.	PUNCT
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iajs-3500	202	2	.	.	X
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iajs-3500	202	5	b.d	b.d	PROPN
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iajs-3500	202	7	;	;	PUNCT
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iajs-3500	203	13	;	;	PUNCT
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iajs-3500	204	6	,	,	PUNCT
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iajs-3500	204	8	)	)	PUNCT
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iajs-3500	204	11	.	.	PUNCT
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iajs-3500	205	2	.	.	PROPN
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iajs-3500	205	4	.	.	PUNCT
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iajs-3500	206	2	,	,	PUNCT
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iajs-3500	206	93	,	,	PUNCT
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iajs-3500	206	98	-	-	SYM
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iajs-3500	206	100	.	.	PUNCT
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iajs-3500	209	7	,	,	PUNCT
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iajs-3500	209	9	.	.	PUNCT
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iajs-3500	211	2	.	.	PUNCT
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iajs-3500	216	2	.	.	PUNCT
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iajs-3500	219	2	.	.	PUNCT
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iajs-3500	220	2	.	.	PUNCT
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iajs-3500	221	25	;	;	PUNCT
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iajs-3500	224	6	,	,	PUNCT
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iajs-3500	226	2	.	.	PUNCT
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iajs-3500	231	131	https://ui.adsabs.harvard.edu/search/q=author:%22ahabchane%2c+noureddine+hamou%22&sort=date%20desc,%20bibcode%20desc	https://ui.adsabs.harvard.edu/search/q=author:%22ahabchane%2c+noureddine+hamou%22&sort=date%20desc,%20bibcode%20desc	PROPN
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iajs-3500	234	2	https://pubmed.ncbi.nlm.nih.gov/?term=de+matos+czeczot+a&cauthor_id=35978694	https://pubmed.ncbi.nlm.nih.gov/?term=de+matos+czeczot+a&cauthor_id=35978694	PROPN
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iajs-3500	234	7	https://pubmed.ncbi.nlm.nih.gov/?term=de+ara%c3%bajo+bv&cauthor_id=35978694	https://pubmed.ncbi.nlm.nih.gov/?term=de+ara%c3%bajo+bv&cauthor_id=35978694	PROPN
iajs-3500	234	8	https://pubmed.ncbi.nlm.nih.gov/?term=costa+td&cauthor_id=35978694	https://pubmed.ncbi.nlm.nih.gov/?term=costa+td&cauthor_id=35978694	PROPN
iajs-3500	234	9	https://pubmed.ncbi.nlm.nih.gov/?term=bizarro+cv&cauthor_id=35978694	https://pubmed.ncbi.nlm.nih.gov/?term=bizarro+cv&cauthor_id=35978694	PROPN
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iajs-3500	236	6	2-(quinoline-4	2-(quinoline-4	NOUN
iajs-3500	236	7	-	-	PUNCT
iajs-3500	236	8	yloxy	yloxy	ADJ
iajs-3500	236	9	)	)	PUNCT
iajs-3500	236	10	acetamides	acetamide	NOUN
iajs-3500	236	11	with	with	ADP
iajs-3500	236	12	improved	improved	ADJ
iajs-3500	236	13	drug	drug	NOUN
iajs-3500	236	14	-	-	PUNCT
iajs-3500	236	15	like	like	ADJ
iajs-3500	236	16	properties	property	NOUN
iajs-3500	236	17	.	.	PUNCT
iajs-3500	237	1	acs	acs	PROPN
iajs-3500	237	2	medicinal	medicinal	ADJ
iajs-3500	237	3	chemistry	chemistry	NOUN
iajs-3500	237	4	letters	letter	NOUN
iajs-3500	237	5	2022	2022	NUM
iajs-3500	237	6	,	,	PUNCT
iajs-3500	237	7	13(8	13(8	NUM
iajs-3500	237	8	)	)	PUNCT
iajs-3500	237	9	,	,	PUNCT
iajs-3500	237	10	1337	1337	NUM
iajs-3500	237	11	-	-	SYM
iajs-3500	237	12	1344	1344	NUM
iajs-3500	237	13	.	.	PUNCT
iajs-3500	238	1	https://doi.org/10.1021/acsmedchemlett.2c00254	https://doi.org/10.1021/acsmedchemlett.2c00254	PROPN
iajs-3500	238	2	.	.	PROPN
iajs-3500	239	1	19	19	NUM
iajs-3500	239	2	.	.	PUNCT
iajs-3500	239	3	marella	marella	PROPN
iajs-3500	239	4	,	,	PUNCT
iajs-3500	239	5	a.	a.	NOUN
iajs-3500	239	6	;	;	PUNCT
iajs-3500	239	7	tanwar	tanwar	PROPN
iajs-3500	239	8	,	,	PUNCT
iajs-3500	239	9	o.p	o.p	PROPN
iajs-3500	239	10	.	.	PROPN
iajs-3500	239	11	;	;	PUNCT
iajs-3500	239	12	saha	saha	PROPN
iajs-3500	239	13	,	,	PUNCT
iajs-3500	239	14	r.	r.	PROPN
iajs-3500	239	15	;	;	PUNCT
iajs-3500	239	16	ali	ali	PROPN
iajs-3500	239	17	,	,	PUNCT
iajs-3500	239	18	m.r	m.r	PROPN
iajs-3500	239	19	.	.	PROPN
iajs-3500	239	20	;	;	PUNCT
iajs-3500	239	21	srivastava	srivastava	PROPN
iajs-3500	239	22	,	,	PUNCT
iajs-3500	239	23	s.	s.	PROPN
iajs-3500	239	24	;	;	PUNCT
iajs-3500	239	25	akhter	akhter	NOUN
iajs-3500	239	26	,	,	PUNCT
iajs-3500	239	27	m.	m.	NOUN
iajs-3500	239	28	;	;	PUNCT
iajs-3500	239	29	shaquiquzzaman	shaquiquzzaman	NOUN
iajs-3500	239	30	,	,	PUNCT
iajs-3500	239	31	m.	m.	NOUN
iajs-3500	239	32	;	;	PUNCT
iajs-3500	239	33	alam	alam	PROPN
iajs-3500	239	34	,	,	PUNCT
iajs-3500	239	35	m.m	m.m	PROPN
iajs-3500	239	36	.	.	PROPN
iajs-3500	239	37	quinoline	quinoline	PROPN
iajs-3500	239	38	:	:	PUNCT
iajs-3500	239	39	a	a	DET
iajs-3500	239	40	versatile	versatile	ADJ
iajs-3500	239	41	heterocyclic	heterocyclic	NOUN
iajs-3500	239	42	.	.	PUNCT
iajs-3500	240	1	saudi	saudi	ADJ
iajs-3500	240	2	pharmaceutical	pharmaceutical	PROPN
iajs-3500	240	3	journal	journal	PROPN
iajs-3500	240	4	2013	2013	NUM
iajs-3500	240	5	,	,	PUNCT
iajs-3500	240	6	21(1	21(1	NUM
iajs-3500	240	7	)	)	PUNCT
iajs-3500	240	8	,	,	PUNCT
iajs-3500	240	9	1	1	NUM
iajs-3500	240	10	-	-	SYM
iajs-3500	240	11	12	12	NUM
iajs-3500	240	12	.	.	PUNCT
iajs-3500	241	1	https://doi.org/10.1016/j.jsps.2012.03.002	https://doi.org/10.1016/j.jsps.2012.03.002	NOUN
iajs-3500	241	2	.	.	PUNCT
iajs-3500	242	1	20	20	NUM
iajs-3500	242	2	.	.	X
iajs-3500	243	1	patel	patel	PROPN
iajs-3500	243	2	,	,	PUNCT
iajs-3500	243	3	a.	a.	NOUN
iajs-3500	243	4	;	;	PUNCT
iajs-3500	243	5	patel	patel	PROPN
iajs-3500	243	6	,	,	PUNCT
iajs-3500	243	7	s.	s.	PROPN
iajs-3500	243	8	;	;	PUNCT
iajs-3500	243	9	mehta	mehta	PROPN
iajs-3500	243	10	,	,	PUNCT
iajs-3500	243	11	m.	m.	NOUN
iajs-3500	243	12	;	;	PUNCT
iajs-3500	243	13	patel	patel	PROPN
iajs-3500	243	14	,	,	PUNCT
iajs-3500	243	15	y.	y.	PROPN
iajs-3500	243	16	;	;	PUNCT
iajs-3500	243	17	patel	patel	PROPN
iajs-3500	243	18	,	,	PUNCT
iajs-3500	243	19	r.	r.	PROPN
iajs-3500	243	20	;	;	PUNCT
iajs-3500	243	21	shah	shah	PROPN
iajs-3500	243	22	,	,	PUNCT
iajs-3500	243	23	d.	d.	PROPN
iajs-3500	243	24	;	;	PUNCT
iajs-3500	243	25	patel	patel	PROPN
iajs-3500	243	26	,	,	PUNCT
iajs-3500	243	27	d.	d.	PROPN
iajs-3500	243	28	;	;	PUNCT
iajs-3500	243	29	shaha	shaha	NOUN
iajs-3500	243	30	,	,	PUNCT
iajs-3500	243	31	u.	u.	PROPN
iajs-3500	243	32	;	;	PUNCT
iajs-3500	243	33	patel	patel	PROPN
iajs-3500	243	34	,	,	PUNCT
iajs-3500	243	35	m.	m.	NOUN
iajs-3500	243	36	;	;	PUNCT
iajs-3500	243	37	patel	patel	PROPN
iajs-3500	243	38	,	,	PUNCT
iajs-3500	243	39	s.	s.	PROPN
iajs-3500	243	40	;	;	PUNCT
iajs-3500	243	41	solanki	solanki	PROPN
iajs-3500	243	42	,	,	PUNCT
iajs-3500	243	43	n.	n.	PROPN
iajs-3500	243	44	;	;	PUNCT
iajs-3500	243	45	bambharoliya	bambharoliya	PROPN
iajs-3500	243	46	,	,	PUNCT
iajs-3500	243	47	t.	t.	PROPN
iajs-3500	243	48	;	;	PUNCT
iajs-3500	243	49	patel	patel	PROPN
iajs-3500	243	50	,	,	PUNCT
iajs-3500	243	51	s.	s.	PROPN
iajs-3500	243	52	;	;	PUNCT
iajs-3500	243	53	nagani	nagani	PROPN
iajs-3500	243	54	,	,	PUNCT
iajs-3500	243	55	a.	a.	NOUN
iajs-3500	243	56	;	;	PUNCT
iajs-3500	243	57	patel	patel	PROPN
iajs-3500	243	58	,	,	PUNCT
iajs-3500	243	59	h.	h.	PROPN
iajs-3500	243	60	;	;	PUNCT
iajs-3500	243	61	vaghasiya	vaghasiya	PROPN
iajs-3500	243	62	,	,	PUNCT
iajs-3500	243	63	j.	j.	PROPN
iajs-3500	243	64	;	;	PUNCT
iajs-3500	243	65	shah	shah	PROPN
iajs-3500	243	66	,	,	PUNCT
iajs-3500	243	67	h.	h.	PROPN
iajs-3500	243	68	;	;	PUNCT
iajs-3500	243	69	prajapati	prajapati	PROPN
iajs-3500	243	70	,	,	PUNCT
iajs-3500	243	71	b.	b.	PROPN
iajs-3500	243	72	;	;	PUNCT
iajs-3500	243	73	rathod	rathod	PROPN
iajs-3500	243	74	,	,	PUNCT
iajs-3500	243	75	m.	m.	NOUN
iajs-3500	243	76	;	;	PUNCT
iajs-3500	243	77	bhimani	bhimani	PROPN
iajs-3500	243	78	,	,	PUNCT
iajs-3500	243	79	b.	b.	PROPN
iajs-3500	243	80	;	;	PUNCT
iajs-3500	243	81	patel	patel	PROPN
iajs-3500	243	82	,	,	PUNCT
iajs-3500	243	83	r.	r.	PROPN
iajs-3500	243	84	;	;	PUNCT
iajs-3500	243	85	bhavsar	bhavsar	ADJ
iajs-3500	243	86	,	,	PUNCT
iajs-3500	243	87	v.	v.	ADV
iajs-3500	243	88	;	;	PUNCT
iajs-3500	243	89	rakholiya	rakholiya	PROPN
iajs-3500	243	90	,	,	PUNCT
iajs-3500	243	91	b.	b.	PROPN
iajs-3500	243	92	;	;	PUNCT
iajs-3500	243	93	patel	patel	PROPN
iajs-3500	243	94	,	,	PUNCT
iajs-3500	243	95	m.	m.	NOUN
iajs-3500	243	96	;	;	PUNCT
iajs-3500	243	97	patel	patel	PROPN
iajs-3500	243	98	,	,	PUNCT
iajs-3500	243	99	p.	p.	NOUN
iajs-3500	243	100	a	a	DET
iajs-3500	243	101	review	review	NOUN
iajs-3500	243	102	on	on	ADP
iajs-3500	243	103	synthetic	synthetic	ADJ
iajs-3500	243	104	investigation	investigation	NOUN
iajs-3500	243	105	for	for	ADP
iajs-3500	243	106	quinolinerecent	quinolinerecent	ADJ
iajs-3500	243	107	green	green	ADJ
iajs-3500	243	108	approaches	approach	NOUN
iajs-3500	243	109	.	.	PUNCT
iajs-3500	244	1	green	green	ADJ
iajs-3500	244	2	chemistry	chemistry	NOUN
iajs-3500	244	3	letters	letter	NOUN
iajs-3500	244	4	and	and	CCONJ
iajs-3500	244	5	reviews	review	VERB
iajs-3500	244	6	15(2	15(2	NUM
iajs-3500	244	7	)	)	PUNCT
iajs-3500	244	8	,	,	PUNCT
iajs-3500	244	9	337–372	337–372	NUM
iajs-3500	244	10	.	.	PUNCT
iajs-3500	245	1	https://doi.org/10.1080/17518253.2022.2064194	https://doi.org/10.1080/17518253.2022.2064194	PROPN
iajs-3500	245	2	.	.	PUNCT
iajs-3500	246	1	21	21	NUM
iajs-3500	246	2	.	.	X
iajs-3500	246	3	shaker	shaker	PROPN
iajs-3500	246	4	,	,	PUNCT
iajs-3500	246	5	b.	b.	PROPN
iajs-3500	246	6	;	;	PUNCT
iajs-3500	246	7	ahmad	ahmad	PROPN
iajs-3500	246	8	,	,	PUNCT
iajs-3500	246	9	s.	s.	PROPN
iajs-3500	246	10	;	;	PUNCT
iajs-3500	246	11	lee	lee	PROPN
iajs-3500	246	12	,	,	PUNCT
iajs-3500	246	13	j.	j.	PROPN
iajs-3500	246	14	;	;	PUNCT
iajs-3500	246	15	jung	jung	PROPN
iajs-3500	246	16	,	,	PUNCT
iajs-3500	246	17	c.	c.	PROPN
iajs-3500	246	18	;	;	PUNCT
iajs-3500	246	19	na	na	PROPN
iajs-3500	246	20	,	,	PUNCT
iajs-3500	246	21	d.	d.	NOUN
iajs-3500	246	22	in	in	ADP
iajs-3500	246	23	silico	silico	NOUN
iajs-3500	246	24	methods	method	NOUN
iajs-3500	246	25	and	and	CCONJ
iajs-3500	246	26	tools	tool	NOUN
iajs-3500	246	27	for	for	ADP
iajs-3500	246	28	drug	drug	NOUN
iajs-3500	246	29	discovery	discovery	NOUN
iajs-3500	246	30	.	.	PUNCT
iajs-3500	247	1	computers	computer	NOUN
iajs-3500	247	2	in	in	ADP
iajs-3500	247	3	biology	biology	NOUN
iajs-3500	247	4	and	and	CCONJ
iajs-3500	247	5	medicine	medicine	NOUN
iajs-3500	247	6	2021	2021	NUM
iajs-3500	247	7	,	,	PUNCT
iajs-3500	247	8	137	137	NUM
iajs-3500	247	9	,	,	PUNCT
iajs-3500	247	10	104851	104851	NUM
iajs-3500	247	11	.	.	PUNCT
iajs-3500	248	1	https://doi.org/10.1080/17518253.2022.2064194	https://doi.org/10.1080/17518253.2022.2064194	PROPN
iajs-3500	248	2	.	.	PUNCT
iajs-3500	249	1	22	22	NUM
iajs-3500	249	2	.	.	PUNCT
iajs-3500	250	1	stefaniu	stefaniu	NOUN
iajs-3500	250	2	,	,	PUNCT
iajs-3500	250	3	a.	a.	NOUN
iajs-3500	250	4	;	;	PUNCT
iajs-3500	250	5	pintilie	pintilie	NOUN
iajs-3500	250	6	,	,	PUNCT
iajs-3500	250	7	l.	l.	PROPN
iajs-3500	250	8	molecular	molecular	ADJ
iajs-3500	250	9	descriptors	descriptor	NOUN
iajs-3500	250	10	and	and	CCONJ
iajs-3500	250	11	properties	property	NOUN
iajs-3500	250	12	of	of	ADP
iajs-3500	250	13	organic	organic	ADJ
iajs-3500	250	14	molecules	molecule	NOUN
iajs-3500	250	15	.	.	PUNCT
iajs-3500	251	1	symmetry	symmetry	NOUN
iajs-3500	251	2	(	(	PUNCT
iajs-3500	251	3	group	group	NOUN
iajs-3500	251	4	theory	theory	NOUN
iajs-3500	251	5	)	)	PUNCT
iajs-3500	251	6	mathematical	mathematical	ADJ
iajs-3500	251	7	treatment	treatment	NOUN
iajs-3500	251	8	in	in	ADP
iajs-3500	251	9	chemistry	chemistry	NOUN
iajs-3500	251	10	2018	2018	NUM
iajs-3500	251	11	,	,	PUNCT
iajs-3500	251	12	7	7	NUM
iajs-3500	251	13	,	,	PUNCT
iajs-3500	251	14	161	161	NUM
iajs-3500	251	15	-	-	SYM
iajs-3500	251	16	176	176	NUM
iajs-3500	251	17	.	.	PUNCT
iajs-3500	252	1	http://dx.doi.org/10.5772/intechopen.72840	http://dx.doi.org/10.5772/intechopen.72840	NOUN
iajs-3500	252	2	.	.	PROPN
iajs-3500	253	1	23	23	NUM
iajs-3500	253	2	.	.	X
iajs-3500	254	1	shahidha	shahidha	PROPN
iajs-3500	254	2	,	,	PUNCT
iajs-3500	254	3	r.	r.	PROPN
iajs-3500	254	4	;	;	PUNCT
iajs-3500	254	5	al	al	PROPN
iajs-3500	254	6	-	-	PUNCT
iajs-3500	254	7	saadi	saadi	PROPN
iajs-3500	254	8	,	,	PUNCT
iajs-3500	254	9	a.a	a.a	PROPN
iajs-3500	254	10	.	.	PROPN
iajs-3500	254	11	;	;	PUNCT
iajs-3500	254	12	muthu	muthu	PROPN
iajs-3500	254	13	,	,	PUNCT
iajs-3500	254	14	s.	s.	PROPN
iajs-3500	254	15	vibrational	vibrational	PROPN
iajs-3500	254	16	spectroscopic	spectroscopic	NOUN
iajs-3500	254	17	studies	study	NOUN
iajs-3500	254	18	,	,	PUNCT
iajs-3500	254	19	normal	normal	ADJ
iajs-3500	254	20	co	co	ADJ
iajs-3500	254	21	-	-	NOUN
iajs-3500	254	22	ordinate	ordinate	NOUN
iajs-3500	254	23	analysis	analysis	NOUN
iajs-3500	254	24	,	,	PUNCT
iajs-3500	254	25	first	first	ADJ
iajs-3500	254	26	order	order	NOUN
iajs-3500	254	27	hyperpolarizability	hyperpolarizability	NOUN
iajs-3500	254	28	,	,	PUNCT
iajs-3500	254	29	homo	homo	NOUN
iajs-3500	254	30	–	–	PUNCT
iajs-3500	254	31	lumo	lumo	NOUN
iajs-3500	254	32	of	of	ADP
iajs-3500	254	33	midodrine	midodrine	NOUN
iajs-3500	254	34	by	by	ADP
iajs-3500	254	35	using	use	VERB
iajs-3500	254	36	density	density	NOUN
iajs-3500	254	37	functional	functional	ADJ
iajs-3500	254	38	methods	method	NOUN
iajs-3500	254	39	.	.	PUNCT
iajs-3500	255	1	spectrochimica	spectrochimica	PROPN
iajs-3500	255	2	acta	acta	PROPN
iajs-3500	255	3	part	part	PROPN
iajs-3500	255	4	a	a	DET
iajs-3500	255	5	:	:	PUNCT
iajs-3500	255	6	molecular	molecular	ADJ
iajs-3500	255	7	and	and	CCONJ
iajs-3500	255	8	biomolecular	biomolecular	ADJ
iajs-3500	255	9	spectroscopy	spectroscopy	NOUN
iajs-3500	255	10	2015	2015	NUM
iajs-3500	255	11	,	,	PUNCT
iajs-3500	255	12	134	134	NUM
iajs-3500	255	13	,	,	PUNCT
iajs-3500	255	14	127	127	NUM
iajs-3500	255	15	-	-	SYM
iajs-3500	255	16	142	142	NUM
iajs-3500	255	17	.	.	PUNCT
iajs-3500	256	1	https://doi.org/10.1016/j.saa.2014.06.033	https://doi.org/10.1016/j.saa.2014.06.033	NOUN
iajs-3500	256	2	.	.	PUNCT
iajs-3500	257	1	24	24	NUM
iajs-3500	257	2	.	.	PUNCT
iajs-3500	257	3	miar	miar	NOUN
iajs-3500	257	4	,	,	PUNCT
iajs-3500	257	5	m.	m.	NOUN
iajs-3500	257	6	;	;	PUNCT
iajs-3500	257	7	shiroudi	shiroudi	ADJ
iajs-3500	257	8	,	,	PUNCT
iajs-3500	257	9	a.	a.	NOUN
iajs-3500	257	10	;	;	PUNCT
iajs-3500	257	11	pourshamsian	pourshamsian	ADJ
iajs-3500	257	12	,	,	PUNCT
iajs-3500	257	13	k.	k.	PROPN
iajs-3500	257	14	;	;	PUNCT
iajs-3500	257	15	oliaey	oliaey	PROPN
iajs-3500	257	16	,	,	PUNCT
iajs-3500	257	17	a.r	a.r	PROPN
iajs-3500	257	18	.	.	PROPN
iajs-3500	257	19	;	;	PUNCT
iajs-3500	257	20	hatamjafari	hatamjafari	PROPN
iajs-3500	257	21	,	,	PUNCT
iajs-3500	257	22	f.	f.	PROPN
iajs-3500	257	23	theoretical	theoretical	ADJ
iajs-3500	257	24	investigations	investigation	NOUN
iajs-3500	257	25	on	on	ADP
iajs-3500	257	26	the	the	DET
iajs-3500	257	27	homo	homo	NOUN
iajs-3500	257	28	–	–	PUNCT
iajs-3500	257	29	lumo	lumo	NOUN
iajs-3500	257	30	gap	gap	NOUN
iajs-3500	257	31	and	and	CCONJ
iajs-3500	257	32	global	global	ADJ
iajs-3500	257	33	reactivity	reactivity	NOUN
iajs-3500	257	34	descriptor	descriptor	NOUN
iajs-3500	257	35	studies	study	NOUN
iajs-3500	257	36	,	,	PUNCT
iajs-3500	257	37	natural	natural	ADJ
iajs-3500	257	38	bond	bond	NOUN
iajs-3500	257	39	orbital	orbital	NOUN
iajs-3500	257	40	,	,	PUNCT
iajs-3500	257	41	and	and	CCONJ
iajs-3500	257	42	nucleus	nucleus	NOUN
iajs-3500	257	43	-	-	PUNCT
iajs-3500	257	44	independent	independent	ADJ
iajs-3500	257	45	chemical	chemical	ADJ
iajs-3500	257	46	shifts	shift	NOUN
iajs-3500	257	47	analyses	analyse	VERB
iajs-3500	257	48	of	of	ADP
iajs-3500	257	49	3	3	NUM
iajs-3500	257	50	-	-	PUNCT
iajs-3500	257	51	phenylbenzo	phenylbenzo	NOUN
iajs-3500	257	52	[	[	X
iajs-3500	257	53	d	d	X
iajs-3500	257	54	]	]	X
iajs-3500	257	55	thiazole-2	thiazole-2	NUM
iajs-3500	257	56	(	(	PUNCT
iajs-3500	257	57	3	3	NUM
iajs-3500	257	58	h)-imine	h)-imine	NOUN
iajs-3500	257	59	and	and	CCONJ
iajs-3500	257	60	its	its	PRON
iajs-3500	257	61	para	para	NOUN
iajs-3500	257	62	-	-	PUNCT
iajs-3500	257	63	substituted	substitute	VERB
iajs-3500	257	64	derivatives	derivative	NOUN
iajs-3500	257	65	:	:	PUNCT
iajs-3500	257	66	solvent	solvent	ADJ
iajs-3500	257	67	and	and	CCONJ
iajs-3500	257	68	substituent	substituent	NOUN
iajs-3500	257	69	effects	effect	NOUN
iajs-3500	257	70	.	.	PUNCT
iajs-3500	258	1	journal	journal	PROPN
iajs-3500	258	2	of	of	ADP
iajs-3500	258	3	chemical	chemical	PROPN
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iajs-3500	258	5	2021	2021	NUM
iajs-3500	258	6	,	,	PUNCT
iajs-3500	258	7	45(1	45(1	NOUN
iajs-3500	258	8	-	-	PUNCT
iajs-3500	258	9	2	2	NUM
iajs-3500	258	10	)	)	PUNCT
iajs-3500	258	11	,	,	PUNCT
iajs-3500	258	12	147	147	NUM
iajs-3500	258	13	-	-	SYM
iajs-3500	258	14	158	158	NUM
iajs-3500	258	15	.	.	PUNCT
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iajs-3500	259	2	.	.	PUNCT
iajs-3500	260	1	25	25	NUM
iajs-3500	260	2	.	.	X
iajs-3500	261	1	zhang	zhang	PROPN
iajs-3500	261	2	,	,	PUNCT
iajs-3500	261	3	b.	b.	PROPN
iajs-3500	261	4	;	;	PUNCT
iajs-3500	261	5	li	li	PROPN
iajs-3500	261	6	,	,	PUNCT
iajs-3500	261	7	x.	x.	PROPN
iajs-3500	261	8	;	;	PUNCT
iajs-3500	261	9	zhang	zhang	PROPN
iajs-3500	261	10	,	,	PUNCT
iajs-3500	261	11	l.	l.	PROPN
iajs-3500	261	12	;	;	PUNCT
iajs-3500	261	13	peng	peng	PROPN
iajs-3500	261	14	,	,	PUNCT
iajs-3500	261	15	c.	c.	PROPN
iajs-3500	261	16	;	;	PUNCT
iajs-3500	261	17	duan	duan	PROPN
iajs-3500	261	18	,	,	PUNCT
iajs-3500	261	19	y.	y.	PROPN
iajs-3500	261	20	;	;	PUNCT
iajs-3500	261	21	yu	yu	PROPN
iajs-3500	261	22	,	,	PUNCT
iajs-3500	261	23	j.	j.	PROPN
iajs-3500	261	24	;	;	PUNCT
iajs-3500	261	25	wang	wang	PROPN
iajs-3500	261	26	,	,	PUNCT
iajs-3500	261	27	l.	l.	PROPN
iajs-3500	261	28	;	;	PUNCT
iajs-3500	261	29	yang	yang	PROPN
iajs-3500	261	30	,	,	PUNCT
iajs-3500	261	31	k.	k.	PROPN
iajs-3500	261	32	;	;	PUNCT
iajs-3500	261	33	liu	liu	PROPN
iajs-3500	261	34	,	,	PUNCT
iajs-3500	261	35	f.	f.	PROPN
iajs-3500	261	36	;	;	PUNCT
iajs-3500	261	37	jiang	jiang	PROPN
iajs-3500	261	38	,	,	PUNCT
iajs-3500	261	39	r.	r.	PROPN
iajs-3500	261	40	;	;	PUNCT
iajs-3500	261	41	yang	yang	PROPN
iajs-3500	261	42	,	,	PUNCT
iajs-3500	261	43	x.	x.	PROPN
iajs-3500	261	44	;	;	PUNCT
iajs-3500	261	45	you	you	PRON
iajs-3500	261	46	,	,	PUNCT
iajs-3500	261	47	t.	t.	PROPN
iajs-3500	261	48	;	;	PUNCT
iajs-3500	261	49	liu	liu	PROPN
iajs-3500	261	50	,	,	PUNCT
iajs-3500	261	51	x.	x.	PROPN
iajs-3500	261	52	;	;	PUNCT
iajs-3500	261	53	yang	yang	PROPN
iajs-3500	261	54	,	,	PUNCT
iajs-3500	261	55	x.	x.	PROPN
iajs-3500	261	56	;	;	PUNCT
iajs-3500	261	57	bai	bai	PROPN
iajs-3500	261	58	,	,	PUNCT
iajs-3500	261	59	f.	f.	PROPN
iajs-3500	261	60	;	;	PUNCT
iajs-3500	261	61	liu	liu	PROPN
iajs-3500	261	62	,	,	PUNCT
iajs-3500	261	63	h.	h.	PROPN
iajs-3500	261	64	;	;	PUNCT
iajs-3500	261	65	liu	liu	PROPN
iajs-3500	261	66	,	,	PUNCT
iajs-3500	261	67	x.	x.	PROPN
iajs-3500	261	68	;	;	PUNCT
iajs-3500	261	69	luke	luke	PROPN
iajs-3500	261	70	,	,	PUNCT
iajs-3500	261	71	w.	w.	PROPN
iajs-3500	261	72	guddat	guddat	PROPN
iajs-3500	261	73	,	,	PUNCT
iajs-3500	261	74	haitao	haitao	PROPN
iajs-3500	261	75	yang	yang	PROPN
iajs-3500	261	76	.	.	PUNCT
iajs-3500	261	77	structure	structure	NOUN
iajs-3500	261	78	of	of	ADP
iajs-3500	261	79	mpro	mpro	ADJ
iajs-3500	261	80	from	from	ADP
iajs-3500	261	81	sars	sar	NOUN
iajs-3500	261	82	-	-	PUNCT
iajs-3500	261	83	cov-2	cov-2	PART
iajs-3500	261	84	and	and	CCONJ
iajs-3500	261	85	discovery	discovery	NOUN
iajs-3500	261	86	of	of	ADP
iajs-3500	261	87	its	its	PRON
iajs-3500	261	88	inhibitors	inhibitor	NOUN
iajs-3500	261	89	.	.	PUNCT
iajs-3500	262	1	nature	nature	NOUN
iajs-3500	262	2	2020	2020	NUM
iajs-3500	262	3	,	,	PUNCT
iajs-3500	262	4	582(7811	582(7811	NUM
iajs-3500	262	5	)	)	PUNCT
iajs-3500	262	6	,	,	PUNCT
iajs-3500	262	7	289293	289293	NUM
iajs-3500	262	8	.	.	PUNCT
iajs-3500	263	1	https://doi.org/10.1038/s41586-020-2223-y	https://doi.org/10.1038/s41586-020-2223-y	NOUN
iajs-3500	263	2	.	.	PUNCT
iajs-3500	264	1	26	26	NUM
iajs-3500	264	2	.	.	PUNCT
iajs-3500	264	3	swissdock	swissdock	VERB
iajs-3500	264	4	the	the	DET
iajs-3500	264	5	online	online	ADJ
iajs-3500	264	6	docking	docking	NOUN
iajs-3500	264	7	web	web	NOUN
iajs-3500	264	8	server	server	NOUN
iajs-3500	264	9	of	of	ADP
iajs-3500	264	10	the	the	DET
iajs-3500	264	11	swiss	swiss	PROPN
iajs-3500	264	12	institute	institute	PROPN
iajs-3500	264	13	of	of	ADP
iajs-3500	264	14	bioinformatics	bioinformatics	NOUN
iajs-3500	264	15	–	–	PUNCT
iajs-3500	264	16	docking	docking	NOUN
iajs-3500	264	17	.	.	PUNCT
iajs-3500	265	1	2023	2023	NUM
iajs-3500	265	2	.	.	PUNCT
iajs-3500	266	1	http://www.swissdock.ch/docking	http://www.swissdock.ch/docke	VERB
iajs-3500	266	2	.	.	PUNCT
iajs-3500	267	1	27	27	NUM
iajs-3500	267	2	.	.	X
iajs-3500	267	3	stanzione	stanzione	NOUN
iajs-3500	267	4	,	,	PUNCT
iajs-3500	267	5	f.	f.	PROPN
iajs-3500	267	6	;	;	PUNCT
iajs-3500	267	7	giangreco	giangreco	PROPN
iajs-3500	267	8	,	,	PUNCT
iajs-3500	267	9	i.	i.	PROPN
iajs-3500	267	10	;	;	PUNCT
iajs-3500	267	11	cole	cole	PROPN
iajs-3500	267	12	,	,	PUNCT
iajs-3500	267	13	j.c	j.c	PROPN
iajs-3500	267	14	.	.	PROPN
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iajs-3500	267	16	of	of	ADP
iajs-3500	267	17	molecular	molecular	ADJ
iajs-3500	267	18	docking	dock	VERB
iajs-3500	267	19	computational	computational	ADJ
iajs-3500	267	20	tools	tool	NOUN
iajs-3500	267	21	in	in	ADP
iajs-3500	267	22	drug	drug	NOUN
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iajs-3500	267	24	.	.	PUNCT
iajs-3500	268	1	progress	progress	NOUN
iajs-3500	268	2	in	in	ADP
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iajs-3500	268	5	2021	2021	NUM
iajs-3500	268	6	,	,	PUNCT
iajs-3500	268	7	60	60	NUM
iajs-3500	268	8	,	,	PUNCT
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iajs-3500	268	10	-	-	SYM
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iajs-3500	268	12	.	.	PUNCT
iajs-3500	268	13	https://doi.org/10.1016/bs.pmch.2021.01.004	https://doi.org/10.1016/bs.pmch.2021.01.004	X
iajs-3500	268	14	.	.	PUNCT
iajs-3500	269	1	28	28	NUM
iajs-3500	269	2	.	.	PUNCT
iajs-3500	270	1	chem3d	chem3d	NOUN
iajs-3500	270	2	17.0	17.0	NUM
iajs-3500	270	3	user	user	NOUN
iajs-3500	270	4	guide	guide	NOUN
iajs-3500	270	5	,	,	PUNCT
iajs-3500	270	6	2017	2017	NUM
iajs-3500	270	7	,	,	PUNCT
iajs-3500	270	8	pp	pp	ADJ
iajs-3500	270	9	.	.	PUNCT
iajs-3500	271	1	1–335	1–335	X
iajs-3500	271	2	.	.	PUNCT
iajs-3500	272	1	https://library.columbia.edu/content/dam/libraryweb/locations/dsc/software%20subpages/chem3d	https://library.columbia.edu/content/dam/libraryweb/locations/dsc/software%20subpages/chem3d	PROPN
iajs-3500	272	2	_	_	PRON
iajs-3500	272	3	17_manual.pdf	17_manual.pdf	NUM
iajs-3500	272	4	.	.	PUNCT
iajs-3500	273	1	29	29	NUM
iajs-3500	273	2	.	.	X
iajs-3500	274	1	amudha	amudha	PROPN
iajs-3500	274	2	,	,	PUNCT
iajs-3500	274	3	g.	g.	PROPN
iajs-3500	274	4	;	;	PUNCT
iajs-3500	274	5	santhakumari	santhakumari	ADV
iajs-3500	274	6	,	,	PUNCT
iajs-3500	274	7	r.	r.	PROPN
iajs-3500	274	8	;	;	PUNCT
iajs-3500	274	9	chandrika	chandrika	PROPN
iajs-3500	274	10	,	,	PUNCT
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iajs-3500	274	12	;	;	PUNCT
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iajs-3500	274	14	,	,	PUNCT
iajs-3500	274	15	s.	s.	PROPN
iajs-3500	274	16	;	;	PUNCT
iajs-3500	274	17	rajeswari	rajeswari	X
iajs-3500	274	18	,	,	PUNCT
iajs-3500	274	19	n.	n.	NOUN
iajs-3500	274	20	;	;	PUNCT
iajs-3500	274	21	sagadevan	sagadevan	VERB
iajs-3500	274	22	,	,	PUNCT
iajs-3500	274	23	s.	s.	PROPN
iajs-3500	274	24	synthesis	synthesis	PROPN
iajs-3500	274	25	,	,	PUNCT
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iajs-3500	274	28	dft	dft	PROPN
iajs-3500	274	29	,	,	PUNCT
iajs-3500	274	30	and	and	CCONJ
iajs-3500	274	31	homo	homo	NOUN
iajs-3500	274	32	-	-	PUNCT
iajs-3500	274	33	lumo	lumo	NOUN
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iajs-3500	274	36	pyrazolemethoxy	pyrazolemethoxy	ADJ
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iajs-3500	275	9	44	44	NUM
iajs-3500	275	10	-	-	SYM
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iajs-3500	275	12	.	.	PUNCT
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iajs-3500	276	2	.	.	PUNCT
iajs-3500	277	1	30	30	NUM
iajs-3500	277	2	.	.	PUNCT
iajs-3500	278	1	qader	qader	NOUN
iajs-3500	278	2	,	,	PUNCT
iajs-3500	278	3	s.w	s.w	PROPN
iajs-3500	278	4	.	.	PROPN
iajs-3500	278	5	;	;	PUNCT
iajs-3500	278	6	suvitha	suvitha	PROPN
iajs-3500	278	7	,	,	PUNCT
iajs-3500	278	8	a.	a.	NOUN
iajs-3500	278	9	;	;	PUNCT
iajs-3500	278	10	ozdemir	ozdemir	PROPN
iajs-3500	278	11	,	,	PUNCT
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iajs-3500	278	13	;	;	PUNCT
iajs-3500	278	14	benjamin	benjamin	PROPN
iajs-3500	278	15	,	,	PUNCT
iajs-3500	278	16	i.	i.	PROPN
iajs-3500	278	17	;	;	PUNCT
iajs-3500	278	18	ram	ram	PROPN
iajs-3500	278	19	,	,	PUNCT
iajs-3500	278	20	a.s	a.s	PROPN
iajs-3500	278	21	.	.	PROPN
iajs-3500	278	22	;	;	PUNCT
iajs-3500	278	23	akem	akem	PROPN
iajs-3500	278	24	,	,	PUNCT
iajs-3500	278	25	m.u	m.u	PROPN
iajs-3500	278	26	.	.	PROPN
iajs-3500	278	27	;	;	PUNCT
iajs-3500	278	28	frank	frank	PROPN
iajs-3500	278	29	,	,	PUNCT
iajs-3500	278	30	a.z	a.z	PROPN
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iajs-3500	278	32	;	;	PUNCT
iajs-3500	278	33	eluwa	eluwa	PROPN
iajs-3500	278	34	.	.	PUNCT
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iajs-3500	279	2	.	.	PROPN
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iajs-3500	280	2	the	the	DET
iajs-3500	280	3	physicochemical	physicochemical	ADJ
iajs-3500	280	4	properties	property	NOUN
iajs-3500	280	5	and	and	CCONJ
iajs-3500	280	6	pharmacokinetics	pharmacokinetic	NOUN
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iajs-3500	280	8	curcumin	curcumin	NOUN
iajs-3500	280	9	employing	employ	VERB
iajs-3500	280	10	density	density	NOUN
iajs-3500	280	11	functional	functional	ADJ
iajs-3500	280	12	theory	theory	NOUN
iajs-3500	280	13	and	and	CCONJ
iajs-3500	280	14	gastric	gastric	ADJ
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iajs-3500	281	1	chemical	chemical	PROPN
iajs-3500	281	2	physics	physics	PROPN
iajs-3500	281	3	impact	impact	PROPN
iajs-3500	281	4	2022	2022	NUM
iajs-3500	281	5	,	,	PUNCT
iajs-3500	281	6	5	5	NUM
iajs-3500	281	7	,	,	PUNCT
iajs-3500	281	8	100130	100130	NUM
iajs-3500	281	9	.	.	PUNCT
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iajs-3500	282	2	.	.	PUNCT
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iajs-3500	283	2	.	.	PUNCT
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iajs-3500	284	14	,	,	PUNCT
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iajs-3500	284	20	some	some	DET
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iajs-3500	284	23	derivatives	derivative	NOUN
iajs-3500	284	24	:	:	PUNCT
iajs-3500	284	25	dft	dft	PROPN
iajs-3500	284	26	,	,	PUNCT
iajs-3500	284	27	computational	computational	ADJ
iajs-3500	284	28	,	,	PUNCT
iajs-3500	284	29	in	in	ADP
iajs-3500	284	30	silico	silico	NOUN
iajs-3500	284	31	adme	adme	NOUN
iajs-3500	284	32	,	,	PUNCT
iajs-3500	284	33	molecular	molecular	ADJ
iajs-3500	284	34	docking	docking	NOUN
iajs-3500	284	35	and	and	CCONJ
iajs-3500	284	36	biological	biological	ADJ
iajs-3500	284	37	activities	activity	NOUN
iajs-3500	284	38	.	.	PUNCT
iajs-3500	285	1	chemical	chemical	NOUN
iajs-3500	285	2	data	datum	NOUN
iajs-3500	285	3	collections	collection	NOUN
iajs-3500	285	4	2023	2023	NUM
iajs-3500	285	5	,	,	PUNCT
iajs-3500	285	6	43	43	NUM
iajs-3500	285	7	,	,	PUNCT
iajs-3500	285	8	100977	100977	NUM
iajs-3500	285	9	.	.	PUNCT
iajs-3500	286	1	https://doi.org/10.1016/j.cdc.2022.100977	https://doi.org/10.1016/j.cdc.2022.100977	PROPN
iajs-3500	286	2	.	.	PUNCT
iajs-3500	287	1	32	32	NUM
iajs-3500	287	2	.	.	PUNCT
iajs-3500	288	1	sertbakan	sertbakan	VERB
iajs-3500	288	2	,	,	PUNCT
iajs-3500	288	3	t.r	t.r	PROPN
iajs-3500	288	4	.	.	PROPN
iajs-3500	288	5	structure	structure	NOUN
iajs-3500	288	6	,	,	PUNCT
iajs-3500	288	7	spectroscopic	spectroscopic	ADJ
iajs-3500	288	8	and	and	CCONJ
iajs-3500	288	9	quantum	quantum	ADJ
iajs-3500	288	10	chemical	chemical	NOUN
iajs-3500	288	11	investigations	investigation	NOUN
iajs-3500	288	12	of	of	ADP
iajs-3500	288	13	4	4	NUM
iajs-3500	288	14	-	-	PUNCT
iajs-3500	288	15	amino-2methyl-8-(trifluoromethyl	amino-2methyl-8-(trifluoromethyl	NUM
iajs-3500	288	16	)	)	PUNCT
iajs-3500	288	17	quinoline	quinoline	NOUN
iajs-3500	288	18	.	.	PUNCT
iajs-3500	289	1	celal	celal	PROPN
iajs-3500	289	2	bayar	bayar	PROPN
iajs-3500	289	3	university	university	PROPN
iajs-3500	289	4	journal	journal	NOUN
iajs-3500	289	5	of	of	ADP
iajs-3500	289	6	science	science	PROPN
iajs-3500	289	7	2017	2017	NUM
iajs-3500	289	8	,	,	PUNCT
iajs-3500	289	9	13	13	NUM
iajs-3500	289	10	,	,	PUNCT
iajs-3500	289	11	851861	851861	NUM
iajs-3500	289	12	.	.	PUNCT
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