PC-Compounds ::= { { id { id cid 736 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11 }, aid2 { 9, 12, 7, 19, 8, 20, 10, 21, 11, 22, 12, 8, 9, 13, 10, 14, 11, 15, 12, 16, 17, 18 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 7, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 8, bottom 12, below 16, 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 }, conformers { { x { { 5112, 10, -4 }, { 9746, 10, -4 }, { -15691, 10, -4 }, { -28285, 10, -4 }, { 32231, 10, -4 }, { -14505, 10, -4 }, { 5173, 10, -4 }, { -10067, 10, -4 }, { 12163, 10, -4 }, { -14177, 10, -4 }, { 26465, 10, -4 }, { -8165, 10, -4 }, { 7866, 10, -4 }, { -14304, 10, -4 }, { 12589, 10, -4 }, { -10772, 10, -4 }, { 32505, 10, -4 }, { 26603, 10, -4 }, { 571, 10, -3 }, { -25323, 10, -4 }, { -30456, 10, -4 }, { 41312, 10, -4 } }, y { { -11302, 10, -4 }, { 24008, 10, -4 }, { 11898, 10, -4 }, { -1681, 10, -4 }, { -12642, 10, -4 }, { -22654, 10, -4 }, { 1324, 10, -3 }, { 1226, 10, -3 }, { 286, 10, -4 }, { -359, 10, -4 }, { -531, 10, -4 }, { -12522, 10, -4 }, { 15607, 10, -4 }, { 211, 10, -2 }, { -509, 10, -4 }, { -7, 10, -4 }, { 785, 10, -3 }, { -662, 10, -4 }, { 32179, 10, -4 }, { 10975, 10, -4 }, { -9302, 10, -4 }, { -12967, 10, -4 } }, z { { -2578, 10, -4 }, { 6159, 10, -4 }, { -13782, 10, -4 }, { 7086, 10, -4 }, { 1637, 10, -4 }, { -2505, 10, -4 }, { -2007, 10, -4 }, { -621, 10, -4 }, { 2361, 10, -4 }, { 6925, 10, -4 }, { -2888, 10, -4 }, { 216, 10, -4 }, { -12375, 10, -4 }, { 4283, 10, -4 }, { 13309, 10, -4 }, { 17334, 10, -4 }, { 718, 10, -4 }, { -13837, 10, -4 }, { 2764, 10, -4 }, { -12795, 10, -4 }, { 12724, 10, -4 }, { -1826, 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 "000002E000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 247554, 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 { 50764, 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 { "12423570 1 8785185222863463309", "13024252 1 15864364509964929330", "15310529 11 17385732382751772628", "161256 15 18191865840951376268", "16945 1 18413113878544492001", "18185500 45 17188695780012007959", "193761 8 18124315166497641745", "21501502 16 18196655317928545344", "23552423 10 17976264856423507126", "2748010 2 18051139090024792399", "369184 2 18342173337023480490", "5084963 1 17967821530529742993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21174, 10, -2 }, { 345, 10, -2 }, { 209, 10, -2 }, { 83, 10, -2 }, { 163, 10, -2 }, { 13, 10, -2 }, { -12, 10, -2 }, { -107, 10, -2 }, { 24, 10, -2 }, { -9, 10, -2 }, { -4, 10, -2 }, { -3, 10, -1 }, { 21, 10, -2 }, { 19, 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 { 427896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1223, 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 { 3, 30, 17, 38, 25, 1, 19, 12, 4, 6, 7, 34, 10, 14, 15, 24, 37, 39, 35, 29, 32, 28, 31, 9, 2, 21, 16, 36, 18, 33, 5, 26, 22, 11, 23, 20, 8, 27, 13 } } } } }, 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 -0.43", "10 0.34", "11 0.28", "12 0.66", "19 0.4", "2 -0.68", "20 0.4", "21 0.4", "22 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "6 1 7 8 9 10 12 rings" } } }, count { heavy-atom 12, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }