PC-Compounds ::= { { id { id cid 5316891 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 6, 10, 11, 24, 7, 5, 6, 7, 8, 13, 9, 12, 11, 15, 11, 16, 12, 14, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 12265, 10, -4 }, { -35185, 10, -4 }, { 12538, 10, -4 }, { -377, 10, -4 }, { -12782, 10, -4 }, { 361, 10, -4 }, { 12116, 10, -4 }, { -24468, 10, -4 }, { -11339, 10, -4 }, { 24043, 10, -4 }, { -2375, 10, -3 }, { 24628, 10, -4 }, { -1439, 10, -3 }, { 36342, 10, -4 }, { -34205, 10, -4 }, { -10811, 10, -4 }, { 34021, 10, -4 }, { -9952, 10, -4 }, { -24946, 10, -4 }, { -9957, 10, -4 }, { 36502, 10, -4 }, { 36497, 10, -4 }, { 45518, 10, -4 }, { -42832, 10, -4 } }, y { { 15386, 10, -4 }, { 17169, 10, -4 }, { -25356, 10, -4 }, { -5364, 10, -4 }, { -11784, 10, -4 }, { 8559, 10, -4 }, { -13133, 10, -4 }, { -4157, 10, -4 }, { 16157, 10, -4 }, { 8087, 10, -4 }, { 9781, 10, -4 }, { -5311, 10, -4 }, { -26641, 10, -4 }, { 16606, 10, -4 }, { -9004, 10, -4 }, { 27015, 10, -4 }, { -10719, 10, -4 }, { -31041, 10, -4 }, { -29601, 10, -4 }, { -31036, 10, -4 }, { 23008, 10, -4 }, { 23009, 10, -4 }, { 10631, 10, -4 }, { 11159, 10, -4 } }, z { { 5, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { 5, 10, -4 }, { 2, 10, -4 }, { 5, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { -6, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { 8987, 10, -4 }, { 0, 10, 0 }, { -8995, 10, -4 }, { 8875, 10, -4 }, { -8884, 10, -4 }, { -7, 10, -4 }, { -6, 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 "0051211B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 379509, 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 { 254, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18410854364996319592", "10967382 1 18338517430516772805", "11132069 177 18410287051725260912", "11206711 2 18194964273287096630", "11471102 20 18049718517218655845", "11680986 33 18337117760852307315", "12382932 28 18411700993191641360", "12423570 1 16166063134952975701", "12524768 44 18263364702730625871", "13140716 1 18409725158317795050", "13380535 21 18411430504714769890", "13380535 76 18410849958275218031", "13380536 305 18123475981527974087", "13897977 150 18337951190877008613", "14325111 11 18410856563972082880", "14614273 12 18188477073142208117", "14897335 6 18411412908286700637", "15775835 57 18410860962065995300", "16945 1 18410856581193786309", "18186145 218 18198345048521102541", "193761 8 18410573985157219590", "20510252 161 18055076724869232848", "20645477 70 18122337987715958165", "20871998 184 18127980916916658095", "21501502 16 18410567388097736106", "2334 1 18338799043217332002", "23402539 116 17910668001453741926", "23402655 69 18342163437635917397", "23463225 33 18334288760895103720", "23552423 10 18336265656467733582", "23559900 14 18272094903462006676", "241688 4 16682884662663095539", "2748010 2 18337116657298666447", "43471831 8 18263357144052779090", "528886 8 18339074998971078976", "53812653 166 18342736325447290192", "53812653 8 17901963159475301852", "54173680 148 17760368086637017010", "63268167 104 18268432339048978537", "6333449 129 18339922722362409973", "7364860 26 18270117882058821910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27051, 10, -2 }, { 473, 10, -2 }, { 264, 10, -2 }, { 6, 10, -1 }, { 151, 10, -2 }, { 116, 10, -2 }, { 0, 10, 0 }, { -24, 10, -1 }, { 0, 10, 0 }, { -73, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 590241, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1483, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 -0.16", "10 -0.06", "11 0.08", "12 -0.14", "13 0.14", "14 0.14", "15 0.15", "16 0.15", "17 0.15", "2 -0.53", "24 0.45", "3 -0.57", "4 0.09", "5 -0.14", "6 0.08", "7 0.47", "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 { 0, 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 acceptor", "1 2 donor", "1 3 acceptor", "6 1 4 6 7 10 12 rings", "6 4 5 6 8 9 11 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 33 } } }