PC-Compounds ::= { { id { id cid 6503 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8 }, aid2 { 6, 17, 7, 18, 8, 19, 5, 15, 16, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, order { 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 }, conformers { { x { { -24461, 10, -4 }, { 28, 10, -3 }, { 24391, 10, -4 }, { -167, 10, -4 }, { -27, 10, -4 }, { -1255, 10, -3 }, { 35, 10, -4 }, { 12498, 10, -4 }, { -12582, 10, -4 }, { -13004, 10, -4 }, { -892, 10, -3 }, { 8746, 10, -4 }, { 13051, 10, -4 }, { 12408, 10, -4 }, { 8372, 10, -4 }, { -87, 10, -4 }, { -23919, 10, -4 }, { 276, 10, -4 }, { 25768, 10, -4 } }, y { { 3527, 10, -4 }, { -21555, 10, -4 }, { 3839, 10, -4 }, { 13581, 10, -4 }, { 2759, 10, -4 }, { 416, 10, -3 }, { -106, 10, -2 }, { 4289, 10, -4 }, { 1369, 10, -3 }, { -3843, 10, -4 }, { -1161, 10, -3 }, { -11451, 10, -4 }, { -356, 10, -3 }, { 13913, 10, -4 }, { 13228, 10, -4 }, { 2262, 10, -3 }, { 10543, 10, -4 }, { -29684, 10, -4 }, { -5378, 10, -4 } }, z { { 68, 10, -3 }, { 907, 10, -4 }, { 634, 10, -4 }, { -10446, 10, -4 }, { -47, 10, -3 }, { 8439, 10, -4 }, { -8172, 10, -4 }, { 843, 10, -3 }, { 13859, 10, -4 }, { 15902, 10, -4 }, { -14414, 10, -4 }, { -14766, 10, -4 }, { 16055, 10, -4 }, { 13676, 10, -4 }, { -16008, 10, -4 }, { -5732, 10, -4 }, { -6031, 10, -4 }, { -4429, 10, -4 }, { -2123, 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 "0000196700000001" }, { 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 { 113073, 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 { 40603, 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 { "137420 1 16694984865557572372", "16714656 1 18335702758338736924", "21040471 1 18343303703443070904", "23552449 11 17981889640410826403", "29004967 10 18040725727156985457", "5084963 1 17346599676992111257", "5943 1 11164062213672689429" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 14205, 10, -2 }, { 226, 10, -2 }, { 151, 10, -2 }, { 98, 10, -2 }, { 1, 10, -2 }, { 99, 10, -2 }, { -9, 10, -2 }, { -67, 10, -2 }, { 36, 10, -2 }, { -2, 10, -2 }, { -14, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { 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 { 259473, 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 { 908, 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 "2010.05.05" }, value ivec { 1, 7, 5, 6, 3, 9, 4, 2, 8 } } } } }, 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 { "13", "1 -0.68", "15 0.36", "16 0.36", "17 0.4", "18 0.4", "19 0.4", "2 -0.68", "3 -0.68", "4 -0.99", "5 0.27", "6 0.28", "7 0.28", "8 0.28" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 4 donor" } } }, 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 } } }