PC-Compounds ::= { { id { id cid 54716343 }, 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 }, element { cl, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17 }, aid2 { 16, 11, 12, 9, 25, 10, 26, 13, 29, 14, 18, 30, 11, 14, 15, 10, 11, 19, 12, 20, 21, 13, 22, 23, 24, 16, 17, 27, 18, 18, 28 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 8, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 13, below 22, 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 }, conformers { { x { { -44833, 10, -4 }, { 15709, 10, -4 }, { 11604, 10, -4 }, { 35241, 10, -4 }, { 37735, 10, -4 }, { -16945, 10, -4 }, { -42786, 10, -4 }, { -5946, 10, -4 }, { 13561, 10, -4 }, { 28183, 10, -4 }, { 726, 10, -3 }, { 27285, 10, -4 }, { 39534, 10, -4 }, { -17409, 10, -4 }, { -7247, 10, -4 }, { -30663, 10, -4 }, { -19122, 10, -4 }, { -31161, 10, -4 }, { 9669, 10, -4 }, { 33078, 10, -4 }, { 6853, 10, -4 }, { 25552, 10, -4 }, { 48564, 10, -4 }, { 40844, 10, -4 }, { 15078, 10, -4 }, { 30853, 10, -4 }, { 1766, 10, -4 }, { -19665, 10, -4 }, { 45696, 10, -4 }, { -40654, 10, -4 } }, y { { 10418, 10, -4 }, { -6739, 10, -4 }, { 26652, 10, -4 }, { 10932, 10, -4 }, { -24433, 10, -4 }, { 18107, 10, -4 }, { -15958, 10, -4 }, { 104, 10, -4 }, { 12751, 10, -4 }, { 914, 10, -3 }, { 4663, 10, -4 }, { -5555, 10, -4 }, { -10663, 10, -4 }, { 75, 10, -2 }, { -11856, 10, -4 }, { 1697, 10, -4 }, { -16894, 10, -4 }, { -9865, 10, -4 }, { 10103, 10, -4 }, { 1511, 10, -3 }, { 10399, 10, -4 }, { -11838, 10, -4 }, { -9485, 10, -4 }, { -5421, 10, -4 }, { 29116, 10, -4 }, { 5689, 10, -4 }, { -17112, 10, -4 }, { -26178, 10, -4 }, { -27437, 10, -4 }, { -24194, 10, -4 } }, z { { -6385, 10, -4 }, { -7748, 10, -4 }, { 3892, 10, -4 }, { 16505, 10, -4 }, { -9574, 10, -4 }, { -12196, 10, -4 }, { 8947, 10, -4 }, { -2197, 10, -4 }, { 5736, 10, -4 }, { 438, 10, -3 }, { -5495, 10, -4 }, { 675, 10, -4 }, { -6693, 10, -4 }, { -5974, 10, -4 }, { 4867, 10, -4 }, { -1954, 10, -4 }, { 838, 10, -3 }, { 4833, 10, -4 }, { 15635, 10, -4 }, { -3401, 10, -4 }, { -14831, 10, -4 }, { 9506, 10, -4 }, { -625, 10, -4 }, { -16216, 10, -4 }, { -4849, 10, -4 }, { 23418, 10, -4 }, { 7779, 10, -4 }, { 13957, 10, -4 }, { -14279, 10, -4 }, { 1365, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E7B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 481633, 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 { 55828, 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 18337104674308547801", "10922523 26 18410571794786799542", "1100329 8 16681752161380767889", "11132069 177 18261106379288924857", "11578080 2 15624221210450695417", "12032990 46 18411424981624386094", "12236239 1 15864070944792463068", "12251169 10 18268710695789612065", "12507560 40 18412825819340712081", "13134695 92 17632287969523410408", "13296908 3 18411419514094062422", "13544592 145 18337108969106759543", "13571099 22 18272369763054671720", "13583140 156 16987703770459670435", "13675066 3 18410575119429122779", "14115302 16 18114192899285770596", "14252887 29 18341612642128298050", "14386348 63 18411700972101939510", "14866123 147 17477495200702276962", "15219456 202 18413105091020324825", "15653759 3 18335138704288453305", "16752209 62 17385434441108059899", "16945 1 18269835491842510140", "17804303 29 18333455335028135063", "18186145 218 18337104579866499717", "19049666 15 18339072684094612536", "19422 9 14707202206147428073", "200 152 17632570527147877407", "20279233 1 18411131459021576555", "20510252 161 18335702775803605417", "20645477 70 17988636363838564126", "20715346 28 18412819201117940244", "20871999 31 18188220797081416988", "22943178 12 18410289233299335955", "23175994 123 18200881668969429988", "23402539 116 18191290767043997127", "23526113 38 18270663299591867680", "23557571 272 18260830452972130401", "23559900 14 18335140865295404326", "2748010 2 18340476795024560572", "31174 14 18269557302500008713", "3286 77 18272939344754102635", "474 4 15911334693632374368", "495365 180 18059558175065239106", "5104073 3 18409166619026716401", "6049 1 18410292501801369660", "69090 78 18342730849796491447", "7364860 26 18119258495674421108", "77492 1 15698277828217915125", "8809292 202 18335705996459105071", "9709674 26 18336547239066825867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3321, 10, -1 }, { 794, 10, -2 }, { 218, 10, -2 }, { 108, 10, -2 }, { 114, 10, -2 }, { 1, 10, -1 }, { -1, 10, -1 }, { -189, 10, -2 }, { 23, 10, -2 }, { -43, 10, -2 }, { -7, 10, -2 }, { -4, 10, -1 }, { 4, 10, -2 }, { 204, 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 { 692687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1895, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 20, 113, 32, 48, 63, 98, 37, 39, 69, 71, 21, 88, 81, 92, 75, 89, 15, 72, 101, 114, 18, 66, 115, 27, 47, 86, 83, 103, 25, 30, 61, 70, 80, 59, 82, 87, 14, 33, 74, 43, 116, 94, 62, 44, 7, 50, 54, 77, 26, 100, 99, 91, 40, 16, 2, 13, 5, 56, 10, 11, 67, 28, 107, 97, 112, 24, 53, 29, 104, 52, 46, 4, 109, 17, 57, 111, 73, 106, 35, 9, 85, 8, 110, 42, 108, 76, 45, 49, 102, 23, 22, 38, 96, 90, 93, 84, 79, 68, 6, 3, 36, 95, 51, 41, 60, 58, 19, 78, 105, 34, 65, 12, 31, 64 } } } } }, 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 -0.14", "10 0.28", "11 0.58", "12 0.28", "13 0.28", "14 0.62", "15 -0.04", "16 0.15", "17 -0.15", "18 0.08", "2 -0.56", "25 0.4", "26 0.4", "27 0.15", "28 0.15", "29 0.4", "3 -0.68", "30 0.45", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.53", "8 -0.47", "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 { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 2 9 10 11 12 rings", "6 8 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 3 } } }