PC-Compounds ::= { { id { id cid 640 }, 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 }, element { o, o, o, o, o, n, n, c, c, 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, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 14, 14, 15, 15 }, aid2 { 10, 11, 8, 24, 12, 28, 13, 16, 10, 13, 14, 13, 16, 26, 9, 11, 17, 10, 19, 20, 18, 12, 21, 22, 23, 15, 25, 16, 27 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 11, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 6, bottom 9, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 8, bottom 12, below 21, 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 }, conformers { { x { { 13731, 10, -4 }, { 33107, 10, -4 }, { 3576, 10, -3 }, { -17535, 10, -4 }, { -45695, 10, -4 }, { -8009, 10, -4 }, { -31541, 10, -4 }, { 262, 10, -2 }, { 11572, 10, -4 }, { 5442, 10, -4 }, { 25409, 10, -4 }, { 37601, 10, -4 }, { -18845, 10, -4 }, { -10331, 10, -4 }, { -22492, 10, -4 }, { -34374, 10, -4 }, { 30824, 10, -4 }, { 5782, 10, -4 }, { 9636, 10, -4 }, { 7748, 10, -4 }, { 23842, 10, -4 }, { 38942, 10, -4 }, { 46704, 10, -4 }, { 42219, 10, -4 }, { -1666, 10, -4 }, { -39495, 10, -4 }, { -23937, 10, -4 }, { 27616, 10, -4 } }, y { { -5489, 10, -4 }, { 13405, 10, -4 }, { -22906, 10, -4 }, { 20257, 10, -4 }, { -10463, 10, -4 }, { 2057, 10, -4 }, { 4944, 10, -4 }, { 1092, 10, -3 }, { 14475, 10, -4 }, { 6135, 10, -4 }, { -3903, 10, -4 }, { -9108, 10, -4 }, { 9856, 10, -4 }, { -954, 10, -3 }, { -14095, 10, -4 }, { -6546, 10, -4 }, { 16673, 10, -4 }, { 11644, 10, -4 }, { 25184, 10, -4 }, { 11673, 10, -4 }, { -9907, 10, -4 }, { -4034, 10, -4 }, { -7894, 10, -4 }, { 10208, 10, -4 }, { -15041, 10, -4 }, { 10385, 10, -4 }, { -23148, 10, -4 }, { -2384, 10, -3 } }, z { { 669, 10, -3 }, { -16885, 10, -4 }, { 8492, 10, -4 }, { 13394, 10, -4 }, { -6298, 10, -4 }, { 2268, 10, -4 }, { 3587, 10, -4 }, { -4822, 10, -4 }, { -6008, 10, -4 }, { 5092, 10, -4 }, { -1539, 10, -4 }, { 5864, 10, -4 }, { 6904, 10, -4 }, { -5012, 10, -4 }, { -8096, 10, -4 }, { -3632, 10, -4 }, { 3288, 10, -4 }, { 14567, 10, -4 }, { -4829, 10, -4 }, { -15909, 10, -4 }, { -10593, 10, -4 }, { 15474, 10, -4 }, { -76, 10, -4 }, { -15761, 10, -4 }, { -8502, 10, -4 }, { 6814, 10, -4 }, { -13862, 10, -4 }, { 13727, 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 "0000028000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 386538, 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 { 50752, 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 { "10062212 137 18343294847748293535", "11543360 7 17531524416486545311", "11578080 2 18194372598756962592", "11769659 78 18412538803877340571", "12932764 1 18271536363411434624", "13581323 91 17989200430441231810", "13760787 5 18408605881482553103", "14144814 61 18272656757048533481", "14576447 43 18337670935554998134", "15442244 35 18338235951535271264", "15669948 3 18059859514344737279", "16752209 62 18130784543124376823", "16945 1 17917718993365362101", "1813 80 17970633987586537286", "18186145 218 16298102077477904929", "19026448 4 16877663491548050875", "19422 9 18408888421025694675", "200 152 18410566297550439919", "20279233 1 15913326883709924181", "20559304 39 18342736334311141410", "20645476 183 18264494068808238063", "20645477 70 17894625967800957610", "20715346 28 15698001803850290496", "21501925 9 18411128135196996050", "22112679 90 18341055125066192168", "2255824 54 18113902663235411986", "22646028 28 18411415107257332082", "232386 152 18059849571711789486", "23402539 116 17561069307763820365", "23463225 33 18411698747103281774", "23532345 88 18040998419278958396", "23557571 272 17132120147444021256", "23559900 14 17417821608471461852", "23598291 2 18336559205029952180", "312423 11 18337687346498260074", "474 4 17972884940933222476", "57096353 35 18338804523321412517", "603831 33 18341334495550872508", "6992083 37 18194972829025876664", "7364860 26 18128812122169697952", "7615 1 18410580556715645448", "77492 1 18410301297741352616", "8030462 33 18338244859218425752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28996, 10, -2 }, { 725, 10, -2 }, { 186, 10, -2 }, { 109, 10, -2 }, { 114, 10, -2 }, { 9, 10, -2 }, { -13, 10, -2 }, { 26, 10, -1 }, { -66, 10, -2 }, { -63, 10, -2 }, { 23, 10, -2 }, { -43, 10, -2 }, { -26, 10, -2 }, { -181, 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 { 608166, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1641, 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, 36, 53, 40, 59, 42, 57, 62, 47, 8, 21, 49, 65, 18, 28, 34, 60, 5, 25, 14, 31, 37, 33, 2, 54, 6, 56, 46, 23, 61, 15, 44, 20, 26, 35, 12, 22, 3, 29, 11, 63, 32, 51, 17, 24, 39, 45, 64, 4, 41, 7, 55, 9, 27, 13, 16, 30, 50, 19, 38, 10, 58, 43, 48, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.58", "11 0.28", "12 0.28", "13 0.69", "14 -0.04", "15 -0.14", "16 0.62", "2 -0.68", "24 0.4", "25 0.15", "26 0.37", "27 0.15", "28 0.4", "3 -0.68", "4 -0.57", "5 -0.57", "6 -0.47", "7 -0.49", "8 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 { 3, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 1 8 9 10 11 rings", "6 6 7 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }