PC-Compounds ::= { { id { id cid 9266 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8 }, aid2 { 2, 3, 9, 10, 4, 11, 12, 5, 13, 14, 6, 15, 16, 7, 17, 18, 8, 19, 20, 8, 21, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, 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, 20, 21, 22, 23, 24 }, conformers { { x { { 23, 10, -3 }, { -13736, 10, -4 }, { 11751, 10, -4 }, { -15711, 10, -4 }, { 19278, 10, -4 }, { -13755, 10, -4 }, { 1173, 10, -3 }, { 212, 10, -4 }, { 1744, 10, -4 }, { 45, 10, -3 }, { -20903, 10, -4 }, { -16486, 10, -4 }, { 19065, 10, -4 }, { 85, 10, -2 }, { -26055, 10, -4 }, { -9518, 10, -4 }, { 28234, 10, -4 }, { 22954, 10, -4 }, { -16527, 10, -4 }, { -20916, 10, -4 }, { 8472, 10, -4 }, { 19032, 10, -4 }, { 419, 10, -4 }, { 174, 10, -3 } }, y { { -15851, 10, -4 }, { -12951, 10, -4 }, { -13033, 10, -4 }, { -9, 10, -4 }, { 13, 10, -4 }, { 12931, 10, -4 }, { 13045, 10, -4 }, { 15854, 10, -4 }, { -10736, 10, -4 }, { -26545, 10, -4 }, { -13315, 10, -4 }, { -21232, 10, -4 }, { -21141, 10, -4 }, { -13538, 10, -4 }, { -15, 10, -4 }, { -2, 10, -4 }, { 18, 10, -4 }, { 2, 10, -3 }, { 21212, 10, -4 }, { 13275, 10, -4 }, { 13537, 10, -4 }, { 21166, 10, -4 }, { 2655, 10, -3 }, { 10747, 10, -4 } }, z { { -6318, 10, -4 }, { -822, 10, -4 }, { 3328, 10, -4 }, { 7007, 10, -4 }, { 617, 10, -4 }, { -832, 10, -4 }, { 3337, 10, -4 }, { -6317, 10, -4 }, { -15874, 10, -4 }, { -8826, 10, -4 }, { -9121, 10, -4 }, { 5848, 10, -4 }, { 2134, 10, -4 }, { 13776, 10, -4 }, { 10706, 10, -4 }, { 16033, 10, -4 }, { 6969, 10, -4 }, { -9723, 10, -4 }, { 5829, 10, -4 }, { -9137, 10, -4 }, { 13783, 10, -4 }, { 2154, 10, -4 }, { -8817, 10, -4 }, { -15875, 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 "0000243200000001" }, { 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 { 121397, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "16714656 1 18410867559378069396", "18185500 45 17619344750421278198", "21040471 1 18267019445042707396", "21922407 69 15074307036749625039", "241688 4 18194399115789056770", "5084963 1 18199757005876070450", "66348 1 18410571794723417957" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 16464, 10, -2 }, { 221, 10, -2 }, { 209, 10, -2 }, { 81, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -32, 10, -2 }, { -6, 10, -2 }, { 29, 10, -2 }, { -6, 10, -2 }, { 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 { 305283, 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 { 101, 10, 0 } } } } }, 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, 2 } } } } }, 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 { "0" } }, { 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 { 16, 10, -1 } }, { 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 { "0" } } }, count { heavy-atom 8, 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 } } }