PC-Compounds ::= { { id { id cid 68289 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10 }, aid2 { 4, 6, 5, 6, 9, 16, 5, 7, 8, 11, 12, 9, 13, 10, 14, 10, 15 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 16267, 10, -4 }, { 20917, 10, -4 }, { -31348, 10, -4 }, { 4913, 10, -4 }, { 7568, 10, -4 }, { 26369, 10, -4 }, { -8, 10, -1 }, { -2545, 10, -4 }, { -18427, 10, -4 }, { -15715, 10, -4 }, { 3263, 10, -3 }, { 32641, 10, -4 }, { -999, 10, -3 }, { -411, 10, -4 }, { -23862, 10, -4 }, { -37252, 10, -4 } }, y { { -14078, 10, -4 }, { 9568, 10, -4 }, { -6456, 10, -4 }, { -6576, 10, -4 }, { 6927, 10, -4 }, { -3784, 10, -4 }, { -11436, 10, -4 }, { 16315, 10, -4 }, { -2138, 10, -4 }, { 11657, 10, -4 }, { -5015, 10, -4 }, { -5016, 10, -4 }, { -22098, 10, -4 }, { 26944, 10, -4 }, { 18856, 10, -4 }, { 1274, 10, -4 } }, z { { 5, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { -8914, 10, -4 }, { 8903, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 5, 10, -4 }, { -1, 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 "00010AC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 229275, 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 { 25527, 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 { "10857977 72 18411407427871345537", "12897270 3 18410011030908343933", "16945 1 18410575119033405764", "18185500 45 18339922735247182023", "193761 8 17762055432889111303", "21040471 1 17762338020172856224", "23402655 69 18195789809948612869", "23552423 10 18188778236322979670", "241688 4 18264209114696903824", "2748010 2 18338796693590600973", "29004967 10 18334862752697733697", "369184 2 18410852131533808216", "5084963 1 18343582914977291426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18819, 10, -2 }, { 347, 10, -2 }, { 155, 10, -2 }, { 59, 10, -2 }, { 26, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { -65, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 413983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1025, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.36", "10 -0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.45", "2 -0.36", "3 -0.53", "4 0.08", "5 0.08", "6 0.56", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 6, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "5 1 2 4 5 6 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 10, 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 3 } } }