PC-Compounds ::= { { id { id cid 541869 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, element { n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12 }, aid2 { 3, 25, 26, 3, 4, 13, 14, 8, 15, 5, 7, 6, 9, 10, 12, 11, 16, 17, 18, 19, 20, 21, 22, 11, 23, 24, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 2, bottom 8, below 15, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { -36383, 10, -4 }, { -15267, 10, -4 }, { -24826, 10, -4 }, { -1172, 10, -4 }, { 816, 10, -3 }, { 21181, 10, -4 }, { 2347, 10, -4 }, { -29941, 10, -4 }, { 4295, 10, -4 }, { 24784, 10, -4 }, { 15368, 10, -4 }, { 31454, 10, -4 }, { -19116, 10, -4 }, { -15199, 10, -4 }, { -19821, 10, -4 }, { -4868, 10, -4 }, { -37175, 10, -4 }, { -34862, 10, -4 }, { -2176, 10, -3 }, { 11005, 10, -4 }, { -5565, 10, -4 }, { 422, 10, -3 }, { 34881, 10, -4 }, { 18175, 10, -4 }, { -33204, 10, -4 }, { -4119, 10, -3 }, { 28957, 10, -4 }, { 32379, 10, -4 }, { 41372, 10, -4 } }, y { { 10271, 10, -4 }, { 1058, 10, -4 }, { 1965, 10, -4 }, { -2591, 10, -4 }, { 7266, 10, -4 }, { 3629, 10, -4 }, { -16038, 10, -4 }, { -11719, 10, -4 }, { 21709, 10, -4 }, { -9841, 10, -4 }, { -19673, 10, -4 }, { 13963, 10, -4 }, { -6257, 10, -4 }, { 1046, 10, -3 }, { 6734, 10, -4 }, { -23805, 10, -4 }, { -10692, 10, -4 }, { -17093, 10, -4 }, { -17957, 10, -4 }, { 28196, 10, -4 }, { 2341, 10, -3 }, { 25252, 10, -4 }, { -12851, 10, -4 }, { -30161, 10, -4 }, { 195, 10, -2 }, { 6254, 10, -4 }, { 19045, 10, -4 }, { 2129, 10, -3 }, { 9487, 10, -4 } }, z { { -217, 10, -4 }, { 8317, 10, -4 }, { -3729, 10, -4 }, { 4585, 10, -4 }, { 1575, 10, -4 }, { -1861, 10, -4 }, { 4202, 10, -4 }, { -8228, 10, -4 }, { 2008, 10, -4 }, { -2266, 10, -4 }, { 766, 10, -4 }, { -5151, 10, -4 }, { 1557, 10, -3 }, { 13982, 10, -4 }, { -12235, 10, -4 }, { 6578, 10, -4 }, { -164, 10, -2 }, { -45, 10, -4 }, { -11954, 10, -4 }, { -3686, 10, -4 }, { -242, 10, -3 }, { 12369, 10, -4 }, { -4931, 10, -4 }, { 457, 10, -4 }, { 2718, 10, -4 }, { 7828, 10, -4 }, { -14521, 10, -4 }, { 2935, 10, -4 }, { -6459, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000844AD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 255551, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11031198 65 18261684717899073781", "11206711 2 17906183102229814830", "11471102 20 18336263453466034837", "12138202 97 17604991596831147203", "12897270 3 18338507668509815767", "12932764 1 17918272082337466651", "13380535 76 18264205975576853242", "14128692 85 18130782356648666331", "14325111 11 18409167735654850441", "14617773 55 17915755175477895904", "15775835 57 18411422825592897757", "16945 1 18196093467539499450", "17844478 74 17677345913512280377", "18186145 218 18260267429977832950", "20201158 50 18261674774780868634", "20645477 70 18340202995270712407", "20820808 20 18335422365551334232", "21501502 16 18408879646660833383", "22802520 49 17460865190516654485", "23402539 116 18342172289457837284", "23402655 69 18411131416736769557", "23552423 10 18337111150844754763", "23559900 14 18126025977840026532", "25 1 18334296474102505277", "2748010 2 18194423288371666946", "528886 8 18410291415021377264", "63268167 104 18412830178795931633", "9939556 21 18341889645991448639" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24197, 10, -2 }, { 497, 10, -2 }, { 205, 10, -2 }, { 81, 10, -2 }, { 272, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -77, 10, -2 }, { -129, 10, -2 }, { -79, 10, -2 }, { 2, 10, -2 }, { 19, 10, -2 }, { 5, 10, -2 }, { -37, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 490514, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1424, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 9, 7, 6, 5, 1, 4, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.99", "10 -0.15", "11 -0.15", "12 0.14", "16 0.15", "2 0.14", "23 0.15", "24 0.15", "25 0.36", "26 0.36", "3 0.27", "4 -0.14", "5 -0.14", "6 -0.14", "7 -0.15", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 1 cation", "1 1 donor", "6 4 5 6 7 10 11 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }