PC-Compounds ::= { { id { id cid 67330966 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9 }, aid2 { 3, 5, 4, 14, 15, 16, 17, 6, 7, 8, 9, 8, 10, 9, 11, 12, 13 }, order { single, single, single, single, single, single, single, double, single, double, single, single, 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, 17 }, conformers { { x { { -23544, 10, -4 }, { 31507, 10, -4 }, { -30378, 10, -4 }, { 17544, 10, -4 }, { -10072, 10, -4 }, { 11629, 10, -4 }, { 9649, 10, -4 }, { -2178, 10, -4 }, { -4158, 10, -4 }, { 17673, 10, -4 }, { 14144, 10, -4 }, { -6728, 10, -4 }, { -1015, 10, -3 }, { 37233, 10, -4 }, { 35798, 10, -4 }, { -36523, 10, -4 }, { -36225, 10, -4 } }, y { { -3071, 10, -4 }, { 2035, 10, -4 }, { 4277, 10, -4 }, { 741, 10, -4 }, { -1821, 10, -4 }, { -11887, 10, -4 }, { 12087, 10, -4 }, { -13168, 10, -4 }, { 10807, 10, -4 }, { -20805, 10, -4 }, { 21979, 10, -4 }, { -23031, 10, -4 }, { 19738, 10, -4 }, { -6186, 10, -4 }, { 1119, 10, -3 }, { 10226, 10, -4 }, { -3109, 10, -4 } }, z { { -383, 10, -3 }, { 2159, 10, -4 }, { 6778, 10, -4 }, { 654, 10, -4 }, { -2356, 10, -4 }, { 1021, 10, -4 }, { -1218, 10, -4 }, { -484, 10, -4 }, { -2724, 10, -4 }, { 2471, 10, -4 }, { -1551, 10, -4 }, { -19, 10, -3 }, { -4296, 10, -4 }, { 3538, 10, -4 }, { 1916, 10, -4 }, { 1238, 10, -4 }, { 10663, 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 "0403639600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.05.21" }, value fval { 331866, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 15223, 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 18334013891029487477", "10857977 72 18187080680590198817", "14325111 11 18411981390120926484", "15310529 11 16443054002676945412", "16945 1 18335134297752221446", "21040471 1 18266177412398712454", "23235685 24 18410289224725258080", "23402655 69 18194660602827281669", "23552423 10 18043814178258111478", "2748010 2 18048870806305849916", "29004967 10 18040720246704765177", "5084963 1 18338789134574721469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fvec { { 16938, 10, -2 }, { 363, 10, -2 }, { 132, 10, -2 }, { 66, 10, -2 }, { 64, 10, -2 }, { 1, 10, -1 }, { 1, 10, -2 }, { -37, 10, -2 }, { 62, 10, -2 }, { -18, 10, -2 }, { -4, 10, -2 }, { 14, 10, -2 }, { -2, 10, -2 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 348861, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fval { 978, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 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 0.02", "10 0.15", "11 0.15", "12 0.15", "13 0.15", "14 0.4", "15 0.4", "16 0.36", "17 0.36", "2 -0.9", "3 -0.82", "4 0.1", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 1, 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 { "3", "1 2 cation", "1 2 donor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 9, 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 1 } } }