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WITH conformer AS
(
SELECT openeye.omega('CC1=CC(=C(N1C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C)/C=C\3/C(=O)N=C(S3)NC4=CC=CC=C4') as oeb
),
query AS
(
SELECT openeye.usrcat(oeb) AS usr_moments
FROM conformer
),
screen AS
(
SELECT zinc_id,
arrayxd_usrcatsim(zm.usr_moments, query.usr_moments, 1.0, 1.0, 1.0, 1.0, 1.0) AS sim
FROM zinc.moments_conf_idx_0 zm, query
WHERE zm.usr_space <@ cube_enlarge(cube(query.usr_moments[1:12]), 1.0, 12)
AND arrayxd_usrcatsim(zm.usr_moments, query.usr_moments, 1.0, 1.0, 1.0, 1.0, 1.0) >= 0.6
ORDER BY 2 DESC
LIMIT 50
)
SELECT ism, c.zinc_id, sim
FROM zinc.compounds c
JOIN screen ON c.zinc_id = screen.zinc_id
ORDER BY 3 DESC
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