PC-Compounds ::= { { id { id cid 46500783 }, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { f, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 14, 17, 22, 8, 9, 12, 10, 11, 15, 13, 20, 22, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 14, 17, 16, 39, 40, 41, 18, 19, 18, 21, 23, 42, 25, 26, 24, 43, 27, 24, 44, 45, 28, 46, 29, 47, 48, 49, 50, 30, 51, 30, 52 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -49189, 10, -4 }, { 16921, 10, -4 }, { 20309, 10, -4 }, { -9771, 10, -4 }, { -5725, 10, -4 }, { -2475, 10, -3 }, { -3926, 10, -4 }, { -12833, 10, -4 }, { -12732, 10, -4 }, { -1697, 10, -3 }, { -1687, 10, -3 }, { 5681, 10, -4 }, { 6761, 10, -4 }, { 17646, 10, -4 }, { -28968, 10, -4 }, { 30454, 10, -4 }, { 1955, 10, -3 }, { 3138, 10, -3 }, { 41788, 10, -4 }, { -1575, 10, -3 }, { 43614, 10, -4 }, { -3772, 10, -4 }, { 53966, 10, -4 }, { 54877, 10, -4 }, { -14449, 10, -4 }, { -28349, 10, -4 }, { 4839, 10, -4 }, { -25745, 10, -4 }, { -39645, 10, -4 }, { -38343, 10, -4 }, { -21751, 10, -4 }, { -6546, 10, -4 }, { -6527, 10, -4 }, { -21704, 10, -4 }, { -22982, 10, -4 }, { -8015, 10, -4 }, { -7936, 10, -4 }, { -22829, 10, -4 }, { -35188, 10, -4 }, { -35113, 10, -4 }, { -20454, 10, -4 }, { 41343, 10, -4 }, { 44577, 10, -4 }, { 62741, 10, -4 }, { 64362, 10, -4 }, { -4778, 10, -4 }, { -29754, 10, -4 }, { 7063, 10, -4 }, { 14221, 10, -4 }, { -468, 10, -4 }, { -24734, 10, -4 }, { -49464, 10, -4 } }, y { { 17828, 10, -4 }, { -26097, 10, -4 }, { 26206, 10, -4 }, { 31608, 10, -4 }, { -13769, 10, -4 }, { -34705, 10, -4 }, { 14236, 10, -4 }, { -15121, 10, -4 }, { -1925, 10, -3 }, { -29688, 10, -4 }, { -33727, 10, -4 }, { -6378, 10, -4 }, { 6773, 10, -4 }, { -14083, 10, -4 }, { -48513, 10, -4 }, { -6963, 10, -4 }, { 14199, 10, -4 }, { 6672, 10, -4 }, { -14009, 10, -4 }, { 15171, 10, -4 }, { 13306, 10, -4 }, { 21107, 10, -4 }, { -7382, 10, -4 }, { 6257, 10, -4 }, { 14324, 10, -4 }, { 16914, 10, -4 }, { 15099, 10, -4 }, { 15218, 10, -4 }, { 17807, 10, -4 }, { 16958, 10, -4 }, { -8774, 10, -4 }, { -12085, 10, -4 }, { -18855, 10, -4 }, { -13288, 10, -4 }, { -30233, 10, -4 }, { -35851, 10, -4 }, { -40082, 10, -4 }, { -3725, 10, -3 }, { -49165, 10, -4 }, { -52107, 10, -4 }, { -55311, 10, -4 }, { -24651, 10, -4 }, { 23938, 10, -4 }, { -12863, 10, -4 }, { 11407, 10, -4 }, { 13174, 10, -4 }, { 17329, 10, -4 }, { 4548, 10, -4 }, { 20678, 10, -4 }, { 15963, 10, -4 }, { 14599, 10, -4 }, { 19099, 10, -4 } }, z { { 24732, 10, -4 }, { 5828, 10, -4 }, { -4488, 10, -4 }, { -22834, 10, -4 }, { -2334, 10, -4 }, { -5809, 10, -4 }, { -7857, 10, -4 }, { -15042, 10, -4 }, { 9273, 10, -4 }, { -17229, 10, -4 }, { 6563, 10, -4 }, { -1128, 10, -4 }, { -3665, 10, -4 }, { 3435, 10, -4 }, { -8135, 10, -4 }, { 5037, 10, -4 }, { -2124, 10, -4 }, { 2359, 10, -4 }, { 9298, 10, -4 }, { 656, 10, -4 }, { 3929, 10, -4 }, { -2033, 10, -3 }, { 10857, 10, -4 }, { 8177, 10, -4 }, { 14518, 10, -4 }, { -5073, 10, -4 }, { -31248, 10, -4 }, { 22652, 10, -4 }, { 306, 10, -3 }, { 16922, 10, -4 }, { -15095, 10, -4 }, { -23471, 10, -4 }, { 18306, 10, -4 }, { 11284, 10, -4 }, { -26386, 10, -4 }, { -18805, 10, -4 }, { 5967, 10, -4 }, { 15069, 10, -4 }, { -17132, 10, -4 }, { 194, 10, -4 }, { -9326, 10, -4 }, { 11456, 10, -4 }, { 1899, 10, -4 }, { 14163, 10, -4 }, { 9393, 10, -4 }, { 19337, 10, -4 }, { -15835, 10, -4 }, { -29657, 10, -4 }, { -31889, 10, -4 }, { -40779, 10, -4 }, { 33447, 10, -4 }, { -1396, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C58BAF00000002" }, { 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 { 1234534, 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 { 45696, 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 { "1100329 8 18413105082610206424", "11115154 58 17698416039946974711", "11227688 84 16683999563676307919", "11513181 2 17988932120067558495", "11552529 35 18272082851024086458", "11578080 2 17559095791154254818", "11582403 64 16015176677305084964", "12156800 1 18127719164345453199", "12293681 160 16464199041593592637", "12403814 3 18040710321230912692", "12422481 6 18262523580614442696", "12633257 1 18411417289659965800", "12788726 201 17910969258943978518", "13134695 92 17407387509148200015", "13140716 1 18410852200913077456", "133893 2 16952822928046994468", "13540713 5 18263647436744924364", "13583140 156 17240757333417240360", "140371 6 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data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 13, 9, 6, 4, 3, 12, 1, 5, 10, 8, 7, 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 { "38", "1 -0.19", "10 0.27", "11 0.27", "12 0.11", "13 0.12", "14 0.47", "15 0.27", "16 0.09", "17 0.47", "18 0.09", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.06", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.19", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "51 0.15", "52 0.15", "6 -0.81", "7 -0.29", "8 0.37", "9 0.37" } }, { 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 { 52, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "6 12 13 14 16 17 18 rings", "6 16 18 19 21 23 24 rings", "6 20 25 26 28 29 30 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 30, 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 } } }