PC-Compounds ::= { { id { id cid 536100 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 2, 5, 6, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, order { 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 }, conformers { { x { { 5926, 10, -4 }, { -5926, 10, -4 }, { 5925, 10, -4 }, { -5925, 10, -4 }, { 13869, 10, -4 }, { -13868, 10, -4 }, { 2254, 10, -3 }, { 22563, 10, -4 }, { -22544, 10, -4 }, { -2256, 10, -3 }, { 2897, 10, -3 }, { 16286, 10, -4 }, { 28757, 10, -4 }, { 16326, 10, -4 }, { 28784, 10, -4 }, { 2899, 10, -3 }, { -16293, 10, -4 }, { -28763, 10, -4 }, { -28972, 10, -4 }, { -16322, 10, -4 }, { -2878, 10, -3 }, { -2899, 10, -3 } }, y { { -4288, 10, -4 }, { 43, 10, -2 }, { 4301, 10, -4 }, { -4289, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -11754, 10, -4 }, { 11739, 10, -4 }, { -11752, 10, -4 }, { 1174, 10, -3 }, { -15233, 10, -4 }, { -20244, 10, -4 }, { -9118, 10, -4 }, { 20238, 10, -4 }, { 9093, 10, -4 }, { 15209, 10, -4 }, { -20243, 10, -4 }, { -9115, 10, -4 }, { -15229, 10, -4 }, { 20238, 10, -4 }, { 9095, 10, -4 }, { 15211, 10, -4 } }, z { { 11151, 10, -4 }, { 11147, 10, -4 }, { -11144, 10, -4 }, { -11149, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4399, 10, -4 }, { 4391, 10, -4 }, { 4396, 10, -4 }, { -4394, 10, -4 }, { 3755, 10, -4 }, { -7392, 10, -4 }, { -13021, 10, -4 }, { 7392, 10, -4 }, { 13006, 10, -4 }, { -3769, 10, -4 }, { 7392, 10, -4 }, { 13016, 10, -4 }, { -376, 10, -3 }, { -7394, 10, -4 }, { -13011, 10, -4 }, { 3764, 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 "00082E2400000001" }, { 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 { 169784, 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 { 15223, 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 15366201299467803904", "12716758 59 18334857173740918417", "12932741 1 18410856542459920598", "12932764 1 18410866455244543494", "15310529 11 18272088330990645790", "16945 1 18410856559639789574", "19973954 147 18410857663446878336", "21040471 1 16588020165196868737", "23552423 10 17917710180092555462", "24536 1 18338498798927491777", "29004967 10 18341895216315968850", "369184 2 18342175574564233195", "5084963 1 18262533549154408519" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 18232, 10, -2 }, { 342, 10, -2 }, { 126, 10, -2 }, { 106, 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 }, { 43, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 353655, 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 { 1117, 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, 3, 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 { "6", "1 -0.28", "2 -0.28", "3 -0.28", "4 -0.28", "5 0.56", "6 0.56" } }, { 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 { 12, 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 { "3", "3 5 7 8 hydrophobe", "3 6 9 10 hydrophobe", "6 1 2 3 4 5 6 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 } } }