PC-Compounds ::= { { id { id cid 4158 }, 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, 30, 31, 32, 33, 34, 35, 36 }, element { 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 11, 17, 11, 4, 9, 26, 5, 6, 18, 7, 19, 20, 10, 11, 21, 8, 22, 23, 9, 24, 25, 27, 28, 12, 13, 14, 29, 15, 30, 16, 31, 16, 32, 33, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 18, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 10, bottom 11, 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, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 2042, 10, -4 }, { -1037, 10, -4 }, { -1312, 10, -3 }, { -12425, 10, -4 }, { -25386, 10, -4 }, { -43, 10, -3 }, { -37572, 10, -4 }, { -37666, 10, -4 }, { -2436, 10, -3 }, { 12688, 10, -4 }, { 26, 10, -4 }, { 1435, 10, -3 }, { 22536, 10, -4 }, { 26376, 10, -4 }, { 34563, 10, -4 }, { 36483, 10, -4 }, { 2932, 10, -4 }, { -11596, 10, -4 }, { -25234, 10, -4 }, { -26558, 10, -4 }, { -1887, 10, -4 }, { -37372, 10, -4 }, { -46763, 10, -4 }, { -39644, 10, -4 }, { -45822, 10, -4 }, { -14173, 10, -4 }, { -24476, 10, -4 }, { -22936, 10, -4 }, { 6947, 10, -4 }, { 21138, 10, -4 }, { 27907, 10, -4 }, { 42437, 10, -4 }, { 45855, 10, -4 }, { 11404, 10, -4 }, { -6404, 10, -4 }, { 4545, 10, -4 } }, y { { -21333, 10, -4 }, { -27833, 10, -4 }, { 16427, 10, -4 }, { 2183, 10, -4 }, { -5031, 10, -4 }, { -4113, 10, -4 }, { 1638, 10, -4 }, { 16585, 10, -4 }, { 23066, 10, -4 }, { 2663, 10, -4 }, { -19122, 10, -4 }, { 7493, 10, -4 }, { 3781, 10, -4 }, { 13708, 10, -4 }, { 9995, 10, -4 }, { 14958, 10, -4 }, { -35068, 10, -4 }, { 1181, 10, -4 }, { -15509, 10, -4 }, { -504, 10, -3 }, { -3014, 10, -4 }, { 96, 10, -4 }, { -3004, 10, -4 }, { 18142, 10, -4 }, { 21416, 10, -4 }, { 17366, 10, -4 }, { 33617, 10, -4 }, { 22862, 10, -4 }, { 6496, 10, -4 }, { -75, 10, -4 }, { 17511, 10, -4 }, { 10961, 10, -4 }, { 19781, 10, -4 }, { -39885, 10, -4 }, { -40278, 10, -4 }, { -35413, 10, -4 } }, z { { 9271, 10, -4 }, { -12609, 10, -4 }, { -3159, 10, -4 }, { 339, 10, -4 }, { -3606, 10, -4 }, { -672, 10, -3 }, { 2717, 10, -4 }, { -3, 10, -2 }, { 345, 10, -3 }, { -3052, 10, -4 }, { -4071, 10, -4 }, { 9768, 10, -4 }, { -12657, 10, -4 }, { 1313, 10, -3 }, { -9295, 10, -4 }, { 3598, 10, -4 }, { 13197, 10, -4 }, { 11229, 10, -4 }, { -405, 10, -4 }, { -14525, 10, -4 }, { -17576, 10, -4 }, { 13575, 10, -4 }, { -1025, 10, -4 }, { -10982, 10, -4 }, { 5195, 10, -4 }, { -13264, 10, -4 }, { 505, 10, -4 }, { 14322, 10, -4 }, { 17611, 10, -4 }, { -22711, 10, -4 }, { 23188, 10, -4 }, { -16713, 10, -4 }, { 6221, 10, -4 }, { 8224, 10, -4 }, { 1087, 10, -3 }, { 24004, 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 "0000103E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 333157, 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 { 25371, 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 { "10498660 4 18412540999017839093", "10922049 32 18411707586034940766", "11578080 2 11983202641268361197", "12532896 13 18338514243904318222", "12788726 201 17537733465812068146", "13132413 78 17617090313793228182", "13294875 104 18128802071998635144", "13538477 17 17751638990603554108", "13878862 14 17689429391989729989", "14178342 30 18334585611944736097", "14787075 74 18057318612178083833", "15309172 13 18261109690323776661", "15490181 7 18343010090967974591", "15775835 57 18413388734939903649", "15906896 17 18192433193299426270", "16945 1 18129089198862150316", "17980427 23 17407924749437572813", "18186145 218 17846227656374206768", "201361 129 18266183824848416361", "20510252 161 18267872863745140281", "20600515 1 16820750759296398752", "20645476 183 17968100888330046412", "20671657 1 18124032334564486137", "20711985 344 18050561047851860866", "21069387 34 13695874765958571177", "21501502 16 18124594185402113369", "21524375 3 18412263917417352822", "23402539 116 18271796969289812164", "23419403 2 17402674705631994618", "23526113 38 17774183244049625830", "23557571 272 17908151228376174388", "23558518 356 17980185706298501080", "25 1 17988371390089469268", "2748010 2 18340215115230311997", "276578 36 18334293167230804136", "305870 269 18336821992181971121", "3071541 236 18190173684003282602", "43471831 8 18335135380274163523", "5104073 3 18049735023406131881", "57177213 63 18335425608357261021", "6138700 20 18050858719725790774", "633830 44 18273215278991471405", "68419 9 17485323921139529391", "7364860 26 18054508006642727527", "77492 1 17459182040104515044", "81228 2 17978780538969920742", "81539 233 18334573491214392669" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33313, 10, -2 }, { 583, 10, -2 }, { 314, 10, -2 }, { 121, 10, -2 }, { 108, 10, -2 }, { 321, 10, -2 }, { 7, 10, -2 }, { -487, 10, -2 }, { 4, 10, -2 }, { 54, 10, -2 }, { 84, 10, -2 }, { -77, 10, -2 }, { 38, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 691966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1884, 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, 5, 32, 24, 31, 14, 49, 17, 30, 39, 19, 51, 34, 45, 13, 9, 11, 41, 42, 26, 7, 20, 37, 27, 4, 36, 33, 44, 16, 35, 40, 18, 38, 6, 48, 10, 8, 29, 21, 25, 52, 50, 12, 2, 3, 15, 23, 22, 46, 28, 43, 47 } } } } }, 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 -0.43", "10 -0.14", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.28", "2 -0.57", "26 0.36", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.27", "6 0.2", "9 0.27" } }, { 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 { 52, 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 { "5", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 10 12 13 14 15 16 rings", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 17, 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 } } }