PC-Compounds ::= { { id { id cid 69797992 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 14, 28, 14, 4, 5, 6, 15, 5, 16, 17, 18, 19, 7, 8, 10, 20, 11, 21, 10, 11, 12, 22, 23, 13, 24, 25, 14, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 25, 26, 27, 28 }, conformers { { x { { -48692, 10, -4 }, { -47132, 10, -4 }, { 38148, 10, -4 }, { 44462, 10, -4 }, { 44405, 10, -4 }, { 23322, 10, -4 }, { 16423, 10, -4 }, { 1634, 10, -3 }, { -4435, 10, -4 }, { 2545, 10, -4 }, { 2463, 10, -4 }, { -19274, 10, -4 }, { -2681, 10, -3 }, { -41765, 10, -4 }, { 43779, 10, -4 }, { 53891, 10, -4 }, { 3818, 10, -3 }, { 38086, 10, -4 }, { 53796, 10, -4 }, { 21738, 10, -4 }, { 21591, 10, -4 }, { -2716, 10, -4 }, { -2862, 10, -4 }, { -22321, 10, -4 }, { -22347, 10, -4 }, { -24004, 10, -4 }, { -24301, 10, -4 }, { -58386, 10, -4 } }, y { { 1516, 10, -3 }, { -7147, 10, -4 }, { -1733, 10, -4 }, { 10964, 10, -4 }, { 7794, 10, -4 }, { -3171, 10, -4 }, { -1295, 10, -4 }, { -64, 10, -2 }, { -5877, 10, -4 }, { -2648, 10, -4 }, { -7753, 10, -4 }, { -7316, 10, -4 }, { 5742, 10, -4 }, { 368, 10, -3 }, { -10836, 10, -4 }, { 10193, 10, -4 }, { 19137, 10, -4 }, { 13871, 10, -4 }, { 4894, 10, -4 }, { 1184, 10, -4 }, { -7929, 10, -4 }, { -115, 10, -3 }, { -1026, 10, -3 }, { -11318, 10, -4 }, { -14984, 10, -4 }, { 9682, 10, -4 }, { 1321, 10, -3 }, { 13679, 10, -4 } }, z { { -2965, 10, -4 }, { 1041, 10, -4 }, { 315, 10, -4 }, { 5221, 10, -4 }, { -9446, 10, -4 }, { 678, 10, -4 }, { 12656, 10, -4 }, { -10958, 10, -4 }, { 136, 10, -3 }, { 12998, 10, -4 }, { -10618, 10, -4 }, { 1723, 10, -4 }, { -1068, 10, -4 }, { -937, 10, -4 }, { 2261, 10, -4 }, { 10504, 10, -4 }, { 8556, 10, -4 }, { -15812, 10, -4 }, { -14009, 10, -4 }, { 21806, 10, -4 }, { -20351, 10, -4 }, { 22389, 10, -4 }, { -19755, 10, -4 }, { 11491, 10, -4 }, { -552, 10, -3 }, { -10902, 10, -4 }, { 6551, 10, -4 }, { -2724, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429086800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 298503, 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 { 20355, 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 { "10465860 250 10953455236907584183", "11132069 177 15285360625958264563", "11287383 113 18272090538656706987", "11401426 45 16128649756642461962", "114248 4 17917712422038895609", "11471102 20 16630807716453621106", "12236239 1 17385438839297034795", "12251169 10 14490194920525477738", "12616999 72 17418096498973092622", "12670543 26 16773247205880360868", "13675066 3 15213016046437242374", "13690532 89 13542467561670776356", "13760787 19 18413106186664811990", "13760787 5 16702315554672535610", "14123238 8 18335421287651653871", "14252887 29 14562526241603776368", "14576447 43 14764337228631766709", "14911166 2 16415481571188656598", "14943859 89 18410854373528011210", "14993402 34 15123790690859860830", "15048467 5 17894914053196417708", "15848700 24 14836405826676463866", "187816 3 16271932627316778538", "19026448 4 18336837458760410026", "19026448 5 18260541255976797186", "200 152 13973968709463382835", "20645477 70 17274551940199695998", "20871999 31 17774431819044307039", "21119208 17 14333126377531094221", "21293036 1 16702304559450600394", "21501925 9 13406791116758820142", "21637258 2 10807940315032767092", "22713019 99 14549025390097979044", "22854114 59 15936126365471411572", "231179 274 18272650147320659816", "23402539 116 18409724067216675695", "23402655 69 16845291592983400889", "23557571 272 18339654428846026647", "23559900 14 18200032833266731670", "26918003 58 11891328759853708949", "2748010 2 16126950036315079858", "2916195 48 18335415811373562600", "3060560 45 16056594348711220076", "3071541 37 17632583716950596510", "4047638 21 18187086152721405634", "42 15 8646773295879067713", "449060 50 17312821571748365491", "465052 167 11891337530266858240", "4990 188 15195571208041552708", "76465 3 13254253631582136492", "81539 233 18059576858331609446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27637, 10, -2 }, { 997, 10, -2 }, { 112, 10, -2 }, { 108, 10, -2 }, { 572, 10, -2 }, { 1, 10, -2 }, { -26, 10, -2 }, { -12, 10, -2 }, { -42, 10, -1 }, { -74, 10, -2 }, { 12, 10, -2 }, { 37, 10, -2 }, { -2, 10, -2 }, { 7, 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 { 573801, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 19, 7, 21, 12, 18, 15, 14, 23, 17, 2, 20, 10, 5, 4, 11, 25, 8, 16, 6, 3, 13, 9, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.65", "10 -0.15", "11 -0.15", "12 0.14", "13 0.06", "14 0.66", "15 0.1", "16 0.1", "17 0.1", "18 0.1", "19 0.1", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "28 0.5", "3 -0.07", "4 -0.2", "5 -0.2", "6 -0.03", "7 -0.15", "8 -0.15", "9 -0.14" } }, { 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 { 46, 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 { "4", "1 1 acceptor", "1 2 acceptor", "3 1 2 14 anion", "6 6 7 8 9 10 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 1 } } }