PC-Compounds ::= { { id { id cid 36 }, 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, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 22, 11, 23, 11, 12, 24, 12, 7, 8, 11, 13, 9, 10, 14, 12, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 12, 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 }, conformers { { x { { -6959, 10, -4 }, { 1282, 10, -4 }, { 33, 10, -2 }, { -20405, 10, -4 }, { -29528, 10, -4 }, { 5067, 10, -4 }, { 19281, 10, -4 }, { -6864, 10, -4 }, { 21552, 10, -4 }, { 30137, 10, -4 }, { 3173, 10, -4 }, { -20037, 10, -4 }, { 4481, 10, -4 }, { 20603, 10, -4 }, { -5715, 10, -4 }, { 19571, 10, -4 }, { 15088, 10, -4 }, { 31884, 10, -4 }, { 29157, 10, -4 }, { 29624, 10, -4 }, { 40127, 10, -4 }, { -13862, 10, -4 }, { 8, 10, -3 }, { -29013, 10, -4 } }, y { { 7864, 10, -4 }, { -21691, 10, -4 }, { -18077, 10, -4 }, { 6695, 10, -4 }, { 272, 10, -4 }, { 976, 10, -4 }, { 5839, 10, -4 }, { 8925, 10, -4 }, { 20616, 10, -4 }, { -2456, 10, -4 }, { -13759, 10, -4 }, { 4794, 10, -4 }, { 172, 10, -3 }, { 4543, 10, -4 }, { 19569, 10, -4 }, { 22645, 10, -4 }, { 2708, 10, -3 }, { 23565, 10, -4 }, { -1847, 10, -4 }, { -13001, 10, -4 }, { 1139, 10, -4 }, { 13844, 10, -4 }, { -31096, 10, -4 }, { 3996, 10, -4 } }, z { { -17483, 10, -4 }, { 9827, 10, -4 }, { -12477, 10, -4 }, { 16461, 10, -4 }, { -3246, 10, -4 }, { 2458, 10, -4 }, { -1526, 10, -4 }, { -3377, 10, -4 }, { 1816, 10, -4 }, { 5506, 10, -4 }, { -101, 10, -3 }, { 3051, 10, -4 }, { 13415, 10, -4 }, { -12345, 10, -4 }, { -1041, 10, -4 }, { 12394, 10, -4 }, { -4194, 10, -4 }, { -321, 10, -4 }, { 16399, 10, -4 }, { 2618, 10, -4 }, { 2809, 10, -4 }, { -20822, 10, -4 }, { 7312, 10, -4 }, { 20312, 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 "0000002400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 162055, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45799, 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 { "10219947 1 18113622304554513925", "12423570 1 13140256952749794660", "13024252 1 14347167192494208204", "13380535 21 18191036805538009788", "137420 1 15904392166449961794", "15775835 57 18336261331657297036", "16945 1 18411145709770589442", "17834069 17 18264786508683324904", "18175812 5 17894912944651665541", "20653085 51 15984560990999780536", "21028194 46 18342737437870031032", "21061003 4 18120378653209527650", "21922407 69 17845374349804842435", "23235685 24 18343298171942093912", "23419403 2 13565648582346274404", "430814 3 17846500305134978457", "5084963 1 18411688894416422408", "528862 383 18269265772978542694" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21761, 10, -2 }, { 358, 10, -2 }, { 19, 10, -1 }, { 12, 10, -1 }, { 15, 10, -2 }, { 64, 10, -2 }, { 11, 10, -2 }, { -118, 10, -2 }, { -73, 10, -2 }, { 67, 10, -2 }, { -2, 10, -2 }, { -49, 10, -2 }, { 3, 10, -2 }, { -9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 419988, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1325, 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 { 1, 46, 30, 11, 50, 44, 36, 22, 49, 53, 39, 55, 59, 41, 51, 43, 20, 48, 27, 35, 29, 4, 58, 17, 33, 16, 34, 54, 57, 52, 8, 10, 18, 60, 47, 13, 56, 31, 14, 26, 24, 12, 23, 32, 7, 19, 15, 45, 42, 37, 40, 38, 3, 28, 9, 21, 25, 6, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.68", "11 0.66", "12 0.66", "2 -0.65", "22 0.4", "23 0.5", "24 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 0.06", "8 0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 2 3 11 anion", "3 4 5 12 anion", "3 7 9 10 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }