PC-Compounds ::= { { id { id cid 67815 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { s, f, f, f, f, f, f, f, f, f, o, o, o, c, c, c, c, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 14, 16 }, aid2 { 11, 12, 13, 15, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 15, 16, 17 }, order { single, double, double, 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 }, conformers { { x { { 19681, 10, -4 }, { -6526, 10, -4 }, { 403, 10, -3 }, { 19732, 10, -4 }, { 6432, 10, -4 }, { -20999, 10, -4 }, { -6292, 10, -4 }, { -25079, 10, -4 }, { -28565, 10, -4 }, { -10395, 10, -4 }, { 32225, 10, -4 }, { 24675, 10, -4 }, { 11874, 10, -4 }, { -835, 10, -4 }, { 11072, 10, -4 }, { -11907, 10, -4 }, { -19121, 10, -4 }, { 30079, 10, -4 } }, y { { -7444, 10, -4 }, { 197, 10, -2 }, { 18915, 10, -4 }, { 13917, 10, -4 }, { -1834, 10, -4 }, { 10166, 10, -4 }, { -5478, 10, -4 }, { 421, 10, -4 }, { -14094, 10, -4 }, { -1519, 10, -3 }, { -9917, 10, -4 }, { -835, 10, -4 }, { -19622, 10, -4 }, { 11082, 10, -4 }, { 4445, 10, -4 }, { 2415, 10, -4 }, { -6646, 10, -4 }, { -1477, 10, -3 } }, z { { -4016, 10, -4 }, { 8305, 10, -4 }, { -10672, 10, -4 }, { 10569, 10, -4 }, { 17323, 10, -4 }, { -12812, 10, -4 }, { -16006, 10, -4 }, { 13115, 10, -4 }, { -2799, 10, -4 }, { 9092, 10, -4 }, { 6099, 10, -4 }, { -15895, 10, -4 }, { -4719, 10, -4 }, { -6, 10, -2 }, { 6126, 10, -4 }, { -639, 10, -3 }, { 3279, 10, -4 }, { 14411, 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 "000108E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82102, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20353, 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 { "10702982 57 17541106359179081984", "12423570 1 14877162896877055661", "13024252 1 14997153275131397116", "13299463 15 18187660088863631638", "14817 1 15081086582797499264", "16945 1 18129668482460108121", "20201158 50 18340476764617112406", "21061003 4 17845645955083909042", "23419403 2 13068093929796698136", "23559900 14 18118949323165697314", "2748010 2 18340192085568217316", "5084963 1 18270963552365829007" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27063, 10, -2 }, { 357, 10, -2 }, { 173, 10, -2 }, { 141, 10, -2 }, { 41, 10, -2 }, { 2, 10, -1 }, { -8, 10, -2 }, { -116, 10, -2 }, { 7, 10, -2 }, { -3, 10, -2 }, { 2, 10, -2 }, { 7, 10, -2 }, { 13, 10, -2 }, { 24, 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 { 557652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1558, 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 "2012.02.08" }, value ivec { 1, 5, 7, 6, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 1.38", "10 -0.34", "11 -0.68", "12 -0.65", "13 -0.65", "14 0.68", "15 0.79", "16 0.68", "17 1.02", "18 0.5", "2 -0.34", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { "4", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "4 1 11 12 13 anion" } } }, count { heavy-atom 17, 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 } } }