PC-Compounds ::= { { id { id cid 69102 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11 }, aid2 { 7, 13, 8, 14, 9, 15, 10, 16, 11, 17, 12, 18, 8, 9, 10, 11, 12, 12 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, 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 { { -6967, 10, -4 }, { -26599, 10, -4 }, { 19632, 10, -4 }, { -19632, 10, -4 }, { 26599, 10, -4 }, { 6967, 10, -4 }, { -3523, 10, -4 }, { -13451, 10, -4 }, { 9927, 10, -4 }, { -9927, 10, -4 }, { 13451, 10, -4 }, { 3523, 10, -4 }, { -16676, 10, -4 }, { -32007, 10, -4 }, { 15332, 10, -4 }, { -15331, 10, -4 }, { 32008, 10, -4 }, { 16676, 10, -4 } }, y { { 26691, 10, -4 }, { 7312, 10, -4 }, { 19378, 10, -4 }, { -1938, 10, -3 }, { -7311, 10, -4 }, { -26691, 10, -4 }, { 13497, 10, -4 }, { 3698, 10, -4 }, { 9798, 10, -4 }, { -9799, 10, -4 }, { -3697, 10, -4 }, { -13496, 10, -4 }, { 2733, 10, -3 }, { -777, 10, -4 }, { 28106, 10, -4 }, { -28108, 10, -4 }, { 777, 10, -4 }, { -2733, 10, -3 } }, z { { -2, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { -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 "00010DEE00000001" }, { 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 { 263723, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35554, 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 9281607129085733724", "16945 1 18338517421905674246", "18185500 45 18411135801307528255", "193761 8 18338517421905674247", "21040471 1 18194682798416088452", "2334 1 18266458900154810375", "23552423 10 18261111936686358150", "23559900 14 17911526386077716614", "241688 4 17474106497116930403", "2748010 2 18338797939104678007", "5084963 1 18059289859963242912", "66348 1 18410855442948292609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 21174, 10, -2 }, { 272, 10, -2 }, { 272, 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 { 45639, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1165, 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 { "18", "1 -0.53", "10 0.08", "11 0.08", "12 0.08", "13 0.45", "14 0.45", "15 0.45", "16 0.45", "17 0.45", "18 0.45", "2 -0.53", "3 -0.53", "4 -0.53", "5 -0.53", "6 -0.53", "7 0.08", "8 0.08", "9 0.08" } }, { 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 { "7", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 10 } } }