PC-Compounds ::= { { id { id cid 70680605 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 9, 9, 9, 10 }, aid2 { 7, 17, 8, 18, 8, 19, 8, 20, 10, 7, 8, 9, 11, 10, 12, 13, 14, 15, 16 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 10, bottom 6, below 12, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 12288, 10, -4 }, { -16974, 10, -4 }, { -2549, 10, -3 }, { -1702, 10, -3 }, { 3292, 10, -3 }, { -1796, 10, -4 }, { 9661, 10, -4 }, { -1589, 10, -3 }, { -22, 10, -4 }, { 22322, 10, -4 }, { -1276, 10, -4 }, { 7136, 10, -4 }, { -1207, 10, -4 }, { -7353, 10, -4 }, { 9904, 10, -4 }, { 21552, 10, -4 }, { 18778, 10, -4 }, { -2584, 10, -3 }, { -3424, 10, -3 }, { -25872, 10, -4 } }, y { { -4725, 10, -4 }, { -3764, 10, -4 }, { 7851, 10, -4 }, { -13832, 10, -4 }, { 1189, 10, -4 }, { 4269, 10, -4 }, { -5346, 10, -4 }, { -1631, 10, -4 }, { 18073, 10, -4 }, { -2083, 10, -4 }, { 5809, 10, -4 }, { -15697, 10, -4 }, { 17606, 10, -4 }, { 25236, 10, -4 }, { 22172, 10, -4 }, { -299, 10, -3 }, { -11662, 10, -4 }, { -742, 10, -3 }, { 4051, 10, -4 }, { -17372, 10, -4 } }, z { { -13815, 10, -4 }, { -1299, 10, -3 }, { 5604, 10, -4 }, { 8286, 10, -4 }, { 2514, 10, -4 }, { 407, 10, -3 }, { 75, 10, -4 }, { 1025, 10, -4 }, { -2528, 10, -4 }, { 7759, 10, -4 }, { 14947, 10, -4 }, { 2615, 10, -4 }, { -13401, 10, -4 }, { 1323, 10, -4 }, { -386, 10, -4 }, { 18733, 10, -4 }, { -15897, 10, -4 }, { -14566, 10, -4 }, { 3746, 10, -4 }, { 6396, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436801D00000001" }, { 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 { 36348, 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 { 51, 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 { "10857977 72 18338790217038362176", "14128692 85 17168432674191894410", "21040471 1 18119259367457440145", "23235687 12 17022913357979893159", "24536 1 18341336690252669795", "29004967 10 18413113869986264506", "369184 2 18114175311442159440", "5084963 1 15051441769195559090" } }, { 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 }, { 36, 10, -1 }, { 125, 10, -2 }, { 105, 10, -2 }, { 153, 10, -2 }, { 41, 10, -2 }, { -33, 10, -2 }, { -31, 10, -2 }, { 58, 10, -2 }, { -39, 10, -2 }, { 1, 10, -1 }, { -7, 10, -2 }, { -15, 10, -2 }, { 1, 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 { 334826, 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 { 1063, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 3, 9, 6, 5, 8, 2, 7, 4, 11 } } } } }, 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", "10 0.45", "16 0.06", "17 0.4", "18 0.4", "19 0.4", "2 -0.68", "20 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "7 0.34", "8 0.84" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 9 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }