PC-Compounds ::= { { id { id cid 70055086 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11 }, aid2 { 7, 8, 10, 11, 9, 19, 10, 6, 7, 16, 8, 10, 12, 9, 13, 14, 15, 17, 18, 20, 21, 22 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 10, below 12, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 5, bottom 9, below 13, 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 }, conformers { { x { { -16741, 10, -4 }, { 27845, 10, -4 }, { -41728, 10, -4 }, { 19181, 10, -4 }, { -5462, 10, -4 }, { 4831, 10, -4 }, { -18383, 10, -4 }, { 1157, 10, -4 }, { -29573, 10, -4 }, { 17894, 10, -4 }, { 40979, 10, -4 }, { 5432, 10, -4 }, { -20694, 10, -4 }, { 3472, 10, -4 }, { 6145, 10, -4 }, { -4407, 10, -4 }, { -27727, 10, -4 }, { -30699, 10, -4 }, { -48709, 10, -4 }, { 47961, 10, -4 }, { 43881, 10, -4 }, { 41357, 10, -4 } }, y { { -15695, 10, -4 }, { -5396, 10, -4 }, { 1711, 10, -4 }, { 15021, 10, -4 }, { 8107, 10, -4 }, { -2168, 10, -4 }, { 1369, 10, -4 }, { -14307, 10, -4 }, { 868, 10, -3 }, { 3716, 10, -4 }, { -1038, 10, -4 }, { -4636, 10, -4 }, { 65, 10, -3 }, { -12911, 10, -4 }, { -23391, 10, -4 }, { 15717, 10, -4 }, { 9321, 10, -4 }, { 18854, 10, -4 }, { 6622, 10, -4 }, { -9195, 10, -4 }, { 7657, 10, -4 }, { 1306, 10, -4 } }, z { { -1674, 10, -4 }, { 2349, 10, -4 }, { -65, 10, -3 }, { -4112, 10, -4 }, { 2508, 10, -4 }, { 4612, 10, -4 }, { 448, 10, -3 }, { -3798, 10, -4 }, { -2801, 10, -4 }, { 388, 10, -4 }, { -13, 10, -2 }, { 15297, 10, -4 }, { 15174, 10, -4 }, { -14413, 10, -4 }, { -295, 10, -4 }, { 9203, 10, -4 }, { -13588, 10, -4 }, { 1104, 10, -4 }, { -5309, 10, -4 }, { 752, 10, -4 }, { 4674, 10, -4 }, { -11982, 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 "042CF4AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 13471, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30446, 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 18335986380556353000", "11062470 55 13901905609234949625", "12932764 1 16733249240208794354", "13380535 76 18413108346864530807", "13690532 89 18411981321686474754", "14325111 11 18410856594020691953", "14993402 34 18410014316932858748", "15775835 57 18260832604782257758", "16945 1 18341625784242972234", "18511873 20 18408602561061396130", "20201158 50 18060423499459324654", "20653085 51 18261116325947820857", "21028194 46 18413107260237304657", "21293036 1 18272368663680122511", "23235685 24 18342451517681101811", "23402539 116 18059566971543474165", "23402655 69 18270952441739219141", "23552423 10 18263078984553171018", "23559900 14 18060416937629933192", "2748010 2 18198060485114363073", "3248919 1 16988297454998595232", "366044 4 18341892983080986147", "5084963 1 18412544344416794570", "528886 8 18411695482743358186", "9939556 21 18336264647329591812" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20764, 10, -2 }, { 619, 10, -2 }, { 141, 10, -2 }, { 68, 10, -2 }, { 107, 10, -2 }, { 31, 10, -2 }, { -1, 10, -2 }, { -94, 10, -2 }, { 41, 10, -2 }, { -33, 10, -2 }, { 18, 10, -2 }, { -2, 10, -2 }, { 1, 10, -2 }, { -9, 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 { 395334, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1295, 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, 35, 31, 10, 16, 26, 7, 25, 24, 29, 19, 33, 28, 2, 30, 14, 36, 4, 21, 18, 20, 23, 27, 5, 6, 12, 34, 17, 9, 8, 22, 3, 15, 11, 32, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.46", "10 0.66", "11 0.28", "16 0.36", "19 0.4", "2 -0.43", "3 -0.68", "4 -0.57", "5 -0.9", "6 0.33", "7 0.5", "8 0.23", "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 { 4, 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 { "6", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 1 5 6 7 8 rings" } } }, count { heavy-atom 11, 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 } } }