PC-Compounds ::= { { id { id cid 10788 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, s, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 9, 9 }, aid2 { 6, 8, 8, 5, 6, 7, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 18, 19 }, conformers { { x { { 2672, 10, -4 }, { 29559, 10, -4 }, { -15982, 10, -4 }, { 6895, 10, -4 }, { -747, 10, -3 }, { -13672, 10, -4 }, { -30064, 10, -4 }, { 12937, 10, -4 }, { 15125, 10, -4 }, { -9829, 10, -4 }, { -9054, 10, -4 }, { -20795, 10, -4 }, { -14996, 10, -4 }, { -31918, 10, -4 }, { -36505, 10, -4 }, { -33203, 10, -4 }, { 14424, 10, -4 }, { 25639, 10, -4 }, { 11077, 10, -4 } }, y { { 18979, 10, -4 }, { 7329, 10, -4 }, { -221, 10, -4 }, { -8126, 10, -4 }, { -1052, 10, -3 }, { 12352, 10, -4 }, { -409, 10, -3 }, { 4576, 10, -4 }, { -20281, 10, -4 }, { -20151, 10, -4 }, { -11606, 10, -4 }, { 19947, 10, -4 }, { 11379, 10, -4 }, { -13445, 10, -4 }, { 3488, 10, -4 }, { -5429, 10, -4 }, { -24702, 10, -4 }, { -18742, 10, -4 }, { -2734, 10, -3 } }, z { { 279, 10, -4 }, { -2003, 10, -4 }, { -3289, 10, -4 }, { 471, 10, -4 }, { 2622, 10, -4 }, { 3677, 10, -4 }, { -2182, 10, -4 }, { -227, 10, -4 }, { 652, 10, -4 }, { -207, 10, -3 }, { 13432, 10, -4 }, { 259, 10, -4 }, { 14525, 10, -4 }, { -7577, 10, -4 }, { -6783, 10, -4 }, { 8235, 10, -4 }, { 10642, 10, -4 }, { -173, 10, -3 }, { -6672, 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 "00002A2400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 287814, 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 { 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 { "12897270 3 18411418431577609685", "16945 1 18410855498862144697", "18185500 45 18412543193402527773", "19021347 11 18408884048954806534", "193761 8 18050285869086170536", "20201158 50 18335136531320007003", "21040471 1 17689996056255399073", "23235685 24 18335978769821706368", "23402655 69 18267848542184366845", "23552423 10 18191026707447339698", "241688 4 18120936100988193448", "2748010 2 18266177227673037701", "29004967 10 18335144202031299601", "5084963 1 18058735843584099208", "66348 1 18410856607048090136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18295, 10, -2 }, { 378, 10, -2 }, { 202, 10, -2 }, { 66, 10, -2 }, { 38, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -44, 10, -2 }, { -62, 10, -2 }, { 13, 10, -2 }, { 1, 10, -2 }, { -4, 10, -2 }, { -14, 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 { 32917, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1206, 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 "2012.02.08" }, value ivec { 2, 3, 1, 5, 7, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.37", "2 -0.38", "3 -0.81", "4 -0.66", "5 0.57", "6 0.5", "7 0.27", "8 0.58", "9 0.3" } }, { 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 { 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 acceptor", "1 3 cation", "6 1 3 4 5 6 8 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 } } }