PC-Compounds ::= { { id { id cid 6604934 }, 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, 29 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 8, 12, 14, 7, 8, 25, 6, 8, 9, 10, 7, 12, 11, 19, 20, 21, 22, 23, 24, 13, 15, 14, 14, 16, 17, 26, 18, 27, 18, 28, 29 }, order { double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, 25, 26, 27, 28, 29 }, conformers { { x { { -3431, 10, -3 }, { -946, 10, -3 }, { 1725, 10, -3 }, { -11158, 10, -4 }, { -24851, 10, -4 }, { -10021, 10, -4 }, { -282, 10, -3 }, { -24534, 10, -4 }, { -31798, 10, -4 }, { -31788, 10, -4 }, { 11755, 10, -4 }, { -346, 10, -3 }, { 18949, 10, -4 }, { 1162, 10, -3 }, { 18918, 10, -4 }, { 32937, 10, -4 }, { 32893, 10, -4 }, { 39878, 10, -4 }, { -31722, 10, -4 }, { -42249, 10, -4 }, { -2696, 10, -3 }, { -31712, 10, -4 }, { -26942, 10, -4 }, { -42239, 10, -4 }, { -8041, 10, -4 }, { 13826, 10, -4 }, { 38549, 10, -4 }, { 3833, 10, -3 }, { 5074, 10, -3 } }, y { { -215, 10, -2 }, { 27668, 10, -4 }, { 28002, 10, -4 }, { -1806, 10, -3 }, { 1236, 10, -4 }, { 3931, 10, -4 }, { -7313, 10, -4 }, { -1416, 10, -3 }, { 6252, 10, -4 }, { 6246, 10, -4 }, { -7796, 10, -4 }, { 17043, 10, -4 }, { 429, 10, -3 }, { 17165, 10, -4 }, { -19837, 10, -4 }, { 4348, 10, -4 }, { -19786, 10, -4 }, { -7729, 10, -4 }, { 17191, 10, -4 }, { 2959, 10, -4 }, { 2398, 10, -4 }, { 17185, 10, -4 }, { 239, 10, -3 }, { 2953, 10, -4 }, { -27696, 10, -4 }, { -29438, 10, -4 }, { 13651, 10, -4 }, { -29191, 10, -4 }, { -7751, 10, -4 } }, z { { 2, 10, -4 }, { 5, 10, -4 }, { -7, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { 5, 10, -4 }, { 5, 10, -4 }, { -2, 10, -4 }, { 12637, 10, -4 }, { -12651, 10, -4 }, { 5, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { 1319, 10, -3 }, { 12941, 10, -4 }, { 21691, 10, -4 }, { -13208, 10, -4 }, { -217, 10, -2 }, { -12962, 10, -4 }, { 5, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -6, 10, -4 }, { -9, 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 "0064C88600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 496617, 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 { 40698, 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 { "10608611 8 18335977657425001452", "10967382 1 18338516318194096162", "11132069 177 18410848837684321386", "11471102 20 18410006632861839356", "11578080 2 17314483999629435500", "12251169 10 18342186544126998259", "12382932 28 18413390921136175770", "12553582 1 18411142394319574522", "13140716 1 18339081609020862208", "13221675 6 18410857637972168370", "14144814 61 18412826863186804010", "14790565 3 17977677724998617188", "15196674 1 18410575102233481122", "15375462 189 18259990348826746690", "15442244 35 18412549794666957163", "15536298 74 18271809089771631400", "16752209 62 18120079590014763496", "16945 1 18410575063299207108", "19591789 44 16607177325828981154", "200 152 18059565945331244103", "20510252 161 18055632811533460944", "20645477 70 18191858144792254447", "21029758 11 18270106912301125084", "21267235 1 18411147934627471958", "21501502 16 18339368585892681761", "221490 88 18191872429436872915", "22721475 48 18410296899874020556", "2334 1 18050286169818199340", "23402539 116 18198328568610112750", "23463225 33 18411141359068951878", "23493267 7 17168705211426227089", "23559900 14 18267575828745728082", "2748010 2 18194118757625396028", "3071541 158 18260827111688151332", "335352 9 18266741289959620477", "34934 24 18337663131704896634", "352729 6 17329426147517378376", "427121 178 15621480059485902857", "5104073 3 18411699889722864954", "6992083 37 18270415901080550673", "7364860 26 18268992175298790144", "74978 22 18411417319418404751", "7832392 63 18341335508962616265", "81228 2 18052543175242965392", "8809292 202 18261115162080580338", "9709674 26 18198903596212322862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34784, 10, -2 }, { 612, 10, -2 }, { 269, 10, -2 }, { 79, 10, -2 }, { 114, 10, -2 }, { 83, 10, -2 }, { 0, 10, 0 }, { -216, 10, -2 }, { 0, 10, 0 }, { 16, 10, -2 }, { 0, 10, 0 }, { -6, 10, -1 }, { 8, 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 { 781727, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1869, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "11 0.03", "12 0.56", "13 0.09", "14 0.48", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.54", "5 0.2", "6 -0.12", "7 0.08", "8 0.57" } }, { 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 { 4, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 5 9 10 hydrophobe", "5 4 5 6 7 8 rings", "6 11 13 15 16 17 18 rings", "6 6 7 11 12 13 14 rings" } } }, count { heavy-atom 18, 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 4 } } }