PC-Compounds ::= { { id { id cid 17005 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11 }, aid2 { 10, 24, 12, 25, 5, 21, 22, 5, 6, 13, 14, 7, 15, 8, 9, 16, 17, 18, 10, 19, 11, 20, 12, 12, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 7, 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 }, conformers { { x { { 24177, 10, -4 }, { 36146, 10, -4 }, { -41405, 10, -4 }, { -18629, 10, -4 }, { -2791, 10, -3 }, { -404, 10, -3 }, { -2883, 10, -3 }, { 3383, 10, -4 }, { 1855, 10, -4 }, { 16925, 10, -4 }, { 15396, 10, -4 }, { 22931, 10, -4 }, { -2038, 10, -3 }, { -21105, 10, -4 }, { -24363, 10, -4 }, { -35946, 10, -4 }, { -32106, 10, -4 }, { -19152, 10, -4 }, { -1306, 10, -4 }, { -3923, 10, -4 }, { -41046, 10, -4 }, { -44953, 10, -4 }, { 20015, 10, -4 }, { 18378, 10, -4 }, { 39784, 10, -4 } }, y { { -19694, 10, -4 }, { 435, 10, -3 }, { 5156, 10, -4 }, { 2894, 10, -4 }, { 337, 10, -4 }, { 3245, 10, -4 }, { -14471, 10, -4 }, { -8493, 10, -4 }, { 15306, 10, -4 }, { -8165, 10, -4 }, { 15635, 10, -4 }, { 3899, 10, -4 }, { -4547, 10, -4 }, { 12543, 10, -4 }, { 5901, 10, -4 }, { -16026, 10, -4 }, { -20557, 10, -4 }, { -18297, 10, -4 }, { -17878, 10, -4 }, { 24503, 10, -4 }, { 15057, 10, -4 }, { 376, 10, -4 }, { 25064, 10, -4 }, { -27021, 10, -4 }, { -4645, 10, -4 } }, z { { 1827, 10, -4 }, { -5335, 10, -4 }, { -777, 10, -4 }, { 8155, 10, -4 }, { -387, 10, -3 }, { 4562, 10, -4 }, { -7554, 10, -4 }, { 4862, 10, -4 }, { 991, 10, -4 }, { 1536, 10, -4 }, { -2334, 10, -4 }, { -2062, 10, -4 }, { 16046, 10, -4 }, { 12812, 10, -4 }, { -12628, 10, -4 }, { -15744, 10, -4 }, { 949, 10, -4 }, { -10937, 10, -4 }, { 7707, 10, -4 }, { 72, 10, -3 }, { 1622, 10, -4 }, { 75, 10, -2 }, { -5136, 10, -4 }, { 4522, 10, -4 }, { -4612, 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 "0000426D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 197039, 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 { 25376, 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 18113627797680340661", "11401426 45 18410570708534723864", "11471102 20 18334292042018067645", "12138202 97 17168430483563492482", "12897270 3 18409728503891557405", "12932764 1 18273215317898923265", "14128692 85 18202281450303246513", "14325111 11 18338234980820018705", "14576447 43 18270109244700410815", "14993402 34 18201722850993440724", "15477762 27 18410009965993928711", "15757776 16 18410569604501236582", "15775835 57 18408324401862702775", "16945 1 18335431191883298232", "18619055 16 18340199709393630511", "20201158 50 18260551125442001538", "20645477 70 18336825286891768855", "21119208 17 18343866623632499053", "23402539 116 17095793395342158188", "23402655 69 18335978697392909565", "23552423 10 18339921648952758917", "25 1 18113616772699725907", "2748010 2 17903373837278317896", "528886 8 18408602582325236217", "63268167 104 18409450280104876233", "93112 12 18411695521914976613", "9939556 21 18413386553634340629" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23023, 10, -2 }, { 568, 10, -2 }, { 164, 10, -2 }, { 79, 10, -2 }, { 287, 10, -2 }, { 3, 10, -1 }, { 2, 10, -2 }, { 44, 10, -2 }, { -12, 10, -1 }, { -58, 10, -2 }, { -6, 10, -2 }, { 18, 10, -2 }, { 4, 10, -2 }, { -49, 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 { 471567, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1342, 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 "2010.05.05" }, value ivec { 1, 13, 9, 3, 12, 7, 5, 4, 10, 11, 8, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.53", "10 0.08", "11 -0.15", "12 0.08", "19 0.15", "2 -0.53", "20 0.15", "21 0.36", "22 0.36", "23 0.15", "24 0.45", "25 0.45", "3 -0.99", "4 0.14", "5 0.27", "6 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "6 6 8 9 10 11 12 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 18 } } }