ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

66146360

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	4.54	-34.03	3	3	1	46	239.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.26	-6.6	2	3	0	41	238.356	3	↓ MOL2 SDF SMILES Flexibase

66146362

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	4.23	-36.79	3	3	1	46	239.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.04	-6.9	2	3	0	41	238.356	3	↓ MOL2 SDF SMILES Flexibase

66146363

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	4.23	-36.54	3	3	1	46	239.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.04	-5.62	2	3	0	41	238.356	3	↓ MOL2 SDF SMILES Flexibase

66146365

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	4.54	-33.99	3	3	1	46	239.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.22	-6.02	2	3	0	41	238.356	3	↓ MOL2 SDF SMILES Flexibase

70203884

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	4.47	-37.11	3	3	1	46	259.782	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	3.14	-6.17	2	3	0	41	258.774	3	↓ MOL2 SDF SMILES Flexibase

70203886

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	4.47	-37.26	3	3	1	46	259.782	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	3.09	-5.44	2	3	0	41	258.774	3	↓ MOL2 SDF SMILES Flexibase

48790481

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	4.02	-11.19	1	5	0	66	316.448	4	↓ MOL2 SDF SMILES Flexibase

48790483

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	4.02	-10.39	1	5	0	66	316.448	4	↓ MOL2 SDF SMILES Flexibase

49347408

Analogs

37799974
37799975
37800045
37800046

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	7.38	-12.69	1	4	0	49	314.838	4	↓ MOL2 SDF SMILES Flexibase

49347413

Analogs

37799974
37799975
37800045
37800046

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	7.37	-13.08	1	4	0	49	314.838	4	↓ MOL2 SDF SMILES Flexibase

49519582

Analogs

37983927
37983928
37800495
37800496

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	7.87	-33.98	2	3	1	34	346.314	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	5.78	-5.84	1	3	0	32	345.306	5	↓ MOL2 SDF SMILES Flexibase

49519583

Analogs

37983927
37983928
37800495
37800496

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	7.88	-33.53	2	3	1	34	346.314	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	5.78	-5.97	1	3	0	32	345.306	5	↓ MOL2 SDF SMILES Flexibase

49519586

Analogs

36977027
36977029
36977031
36977033
36990293

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	8.6	-32.58	2	3	1	34	315.89	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	6.5	-5.31	1	3	0	32	314.882	5	↓ MOL2 SDF SMILES Flexibase

49519587

Analogs

36977027
36977029
36977031
36977033
36990293

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	8.59	-32.97	2	3	1	34	315.89	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	6.5	-5.25	1	3	0	32	314.882	5	↓ MOL2 SDF SMILES Flexibase

49519607

Analogs

37814091
37814092

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	7.76	-33.25	2	3	1	34	346.314	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	5.66	-6.16	1	3	0	32	345.306	5	↓ MOL2 SDF SMILES Flexibase

49519608

Analogs

37814091
37814092

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	7.75	-33.41	2	3	1	34	346.314	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	5.66	-6.11	1	3	0	32	345.306	5	↓ MOL2 SDF SMILES Flexibase

37821232

Analogs

35736845
35736844
35736847
35736846
15261510

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	6.06	-36.9	2	3	1	37	253.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.78	-7.82	1	3	0	32	252.383	3	↓ MOL2 SDF SMILES Flexibase

37821233

Analogs

35736845
35736844
35736847
35736846
15261510

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	5.94	-38.66	2	3	1	37	253.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.76	-7.59	1	3	0	32	252.383	3	↓ MOL2 SDF SMILES Flexibase

37821234

Analogs

35736845
35736844
35736847
35736846
15261510

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	5.93	-36.26	2	3	1	37	253.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.74	-7.28	1	3	0	32	252.383	3	↓ MOL2 SDF SMILES Flexibase

37821235

Analogs

35736845
35736844
35736847
35736846
15261510

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	5.95	-36.66	2	3	1	37	253.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.75	-6.97	1	3	0	32	252.383	3	↓ MOL2 SDF SMILES Flexibase

37821934

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.78	-38.73	2	3	1	37	267.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.6	-7.81	1	3	0	32	266.41	3	↓ MOL2 SDF SMILES Flexibase

37821935

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.88	-36.94	2	3	1	37	267.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.61	-8.09	1	3	0	32	266.41	3	↓ MOL2 SDF SMILES Flexibase

37821936

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.78	-36.74	2	3	1	37	267.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.58	-7.18	1	3	0	32	266.41	3	↓ MOL2 SDF SMILES Flexibase

37821937

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.76	-36.37	2	3	1	37	267.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	5.57	-7.5	1	3	0	32	266.41	3	↓ MOL2 SDF SMILES Flexibase

49532087

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	5.27	-35.5	3	3	1	46	253.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	3.95	-5.55	2	3	0	41	252.383	4	↓ MOL2 SDF SMILES Flexibase

49532088

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	5.26	-35.32	3	3	1	46	253.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	3.95	-5.52	2	3	0	41	252.383	4	↓ MOL2 SDF SMILES Flexibase

49532089

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	5.26	-35.31	3	3	1	46	253.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	3.89	-4.99	2	3	0	41	252.383	4	↓ MOL2 SDF SMILES Flexibase

49532090

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	5.27	-35.53	3	3	1	46	253.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	3.89	-4.87	2	3	0	41	252.383	4	↓ MOL2 SDF SMILES Flexibase

49546962

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	6.36	-36.96	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.04	-7.69	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

49546964

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	6.37	-36.5	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.04	-7.51	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

49546965

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	6.36	-36.48	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	4.99	-7.03	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

49546967

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	6.37	-36.99	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	4.99	-6.88	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39371
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 39371 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39371&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "39371"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations