PC-Compounds ::= { { id { id cid 10012829 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 8, 13, 10, 13, 6, 28, 29, 5, 6, 15, 16, 9, 11, 12, 17, 8, 9, 14, 10, 18, 11, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, order { 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, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 4, bottom 12, below 17, 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 }, conformers { { x { { 31359, 10, -4 }, { 22717, 10, -4 }, { -45958, 10, -4 }, { -2296, 10, -3 }, { -8521, 10, -4 }, { -32089, 10, -4 }, { 9999, 10, -4 }, { 18061, 10, -4 }, { -348, 10, -3 }, { 13126, 10, -4 }, { -142, 10, -4 }, { -3171, 10, -3 }, { 34241, 10, -4 }, { 15358, 10, -4 }, { -26431, 10, -4 }, { -24007, 10, -4 }, { -28882, 10, -4 }, { -10133, 10, -4 }, { -3877, 10, -4 }, { -39045, 10, -4 }, { -33987, 10, -4 }, { -21934, 10, -4 }, { 41943, 10, -4 }, { 38146, 10, -4 }, { 19597, 10, -4 }, { 23138, 10, -4 }, { 7558, 10, -4 }, { -46389, 10, -4 }, { -49197, 10, -4 } }, y { { 3199, 10, -4 }, { -19259, 10, -4 }, { -6716, 10, -4 }, { -3605, 10, -4 }, { -1421, 10, -4 }, { -4188, 10, -4 }, { 13954, 10, -4 }, { 2941, 10, -4 }, { 11681, 10, -4 }, { -9884, 10, -4 }, { -124, 10, -2 }, { 8788, 10, -4 }, { -10898, 10, -4 }, { 27809, 10, -4 }, { 4292, 10, -4 }, { -12932, 10, -4 }, { -12413, 10, -4 }, { 20118, 10, -4 }, { -2257, 10, -3 }, { 8506, 10, -4 }, { 17509, 10, -4 }, { 10315, 10, -4 }, { -13426, 10, -4 }, { -12992, 10, -4 }, { 29663, 10, -4 }, { 29332, 10, -4 }, { 35304, 10, -4 }, { -15241, 10, -4 }, { 79, 10, -3 } }, z { { 3136, 10, -4 }, { 1811, 10, -4 }, { -72, 10, -4 }, { -8525, 10, -4 }, { -5441, 10, -4 }, { 3948, 10, -4 }, { -1778, 10, -4 }, { 248, 10, -4 }, { -466, 10, -3 }, { -512, 10, -4 }, { -3345, 10, -4 }, { 12022, 10, -4 }, { 4116, 10, -4 }, { -949, 10, -4 }, { -15336, 10, -4 }, { -14245, 10, -4 }, { 10452, 10, -4 }, { -6364, 10, -4 }, { -3887, 10, -4 }, { 20168, 10, -4 }, { 5791, 10, -4 }, { 16696, 10, -4 }, { -3261, 10, -4 }, { 14142, 10, -4 }, { 8974, 10, -4 }, { -8501, 10, -4 }, { -2662, 10, -4 }, { -5645, 10, -4 }, { -6166, 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 "0098C89D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 253775, 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 { 30601, 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 { "10219947 1 18411699872173625830", "10980938 120 18411140259562683308", "11471102 20 18408598188563064957", "11471102 22 18334022708845240273", "12032990 46 18337390427183442198", "12251169 10 18413390951501704967", "12346645 6 18337953514227586012", "12644460 14 18114461270855818376", "12696612 119 18412831269717676701", "13140716 1 18120927571583940232", "13380535 21 18044944720860778588", "13581323 91 16917064464901623431", "14144814 61 18341895177761554787", "14251717 144 18409165532521510287", "14252887 29 18343023250975031938", "15375462 478 18131913745861128457", "15442244 35 18340771451050089769", "15501101 241 18187365441027136389", "16945 1 18337380621667279196", "17357990 137 17702688621202753937", "17844478 74 17894910698272824845", "193761 8 17832700549886290414", "200 152 18201425996640929823", "20281407 28 17530969059808521299", "20559304 39 18271812345145955609", "20645477 70 18334568084077647823", "20671657 1 18267590284977912044", "20871998 22 18269559334262373334", "21061003 4 18334290924983594892", "21501502 16 18120933068773158143", "21501925 9 18411416215701519483", "22445834 79 18413389839062847355", "2255824 54 18337957908121444172", "23463225 33 18411700967400627949", "2748010 2 18123172529551665812", "7364860 26 18341332305175820516", "77492 1 17917710244849159853" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27139, 10, -2 }, { 615, 10, -2 }, { 204, 10, -2 }, { 84, 10, -2 }, { 468, 10, -2 }, { 111, 10, -2 }, { -6, 10, -2 }, { -16, 10, -1 }, { -143, 10, -2 }, { -158, 10, -2 }, { 1, 10, -2 }, { 45, 10, -2 }, { 7, 10, -2 }, { -47, 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 { 575105, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1538, 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, 13, 10, 4, 5, 7, 14, 11, 3, 12, 6, 9, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 0.08", "11 -0.15", "13 0.56", "14 0.14", "18 0.15", "19 0.15", "2 -0.36", "28 0.36", "29 0.36", "3 -0.99", "4 0.14", "5 -0.14", "6 0.27", "7 -0.14", "8 0.08", "9 -0.15" } }, { 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 { 26, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 1 2 8 10 13 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }