PC-Compounds ::= { { id { id cid 12305030 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, element { o, o, o, o, o, c, c, c, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 9 }, aid2 { 6, 7, 8, 9, 10, 7, 8, 9, 10, 10 }, order { double, double, double, double, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, conformers { { x { { 23473, 10, -4 }, { 15721, 10, -4 }, { -1213, 10, -4 }, { -13757, 10, -4 }, { -24223, 10, -4 }, { 12224, 10, -4 }, { 8187, 10, -4 }, { -632, 10, -4 }, { -7165, 10, -4 }, { -12615, 10, -4 } }, y { { 8902, 10, -4 }, { -19573, 10, -4 }, { 25075, 10, -4 }, { -20998, 10, -4 }, { 6593, 10, -4 }, { 4636, 10, -4 }, { -10193, 10, -4 }, { 13059, 10, -4 }, { -10935, 10, -4 }, { 3434, 10, -4 } }, z { { 7, 10, -4 }, { -13, 10, -4 }, { 14, 10, -4 }, { 23, 10, -4 }, { -18, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { -3, 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 "00BBC28600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 28987, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30456, 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 { "12423570 1 9186488562834815817", "16945 1 18410856551139759620", "18185500 45 18410855503083129014", "21040471 1 18410573976603857477", "23552423 10 18261116317774728126", "241688 4 18122344566851468657", "2748010 2 18411421708701206895", "5084963 1 17770490941773806203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 17645, 10, -2 }, { 238, 10, -2 }, { 238, 10, -2 }, { 56, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 370213, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 982, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 -0.57", "10 0.57", "2 -0.57", "3 -0.57", "4 -0.57", "5 -0.57", "6 0.57", "7 0.57", "8 0.57", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 6 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 1 } } }