PC-Compounds ::= { { id { id cid 67380128 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 9, 10, 6, 11, 32, 11, 12, 5, 15, 20, 18, 7, 8, 23, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 13, 14, 16, 17, 33, 15, 18, 19, 17, 34, 35, 36, 21, 37, 22, 38, 22, 39, 40 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 49612, 10, -4 }, { 2559, 10, -3 }, { 2495, 10, -4 }, { -36639, 10, -4 }, { -41595, 10, -4 }, { 25766, 10, -4 }, { 25708, 10, -4 }, { 38021, 10, -4 }, { 39298, 10, -4 }, { 50843, 10, -4 }, { 14168, 10, -4 }, { -8378, 10, -4 }, { 15475, 10, -4 }, { -20686, 10, -4 }, { -23823, 10, -4 }, { -8127, 10, -4 }, { 4067, 10, -4 }, { -31957, 10, -4 }, { -17144, 10, -4 }, { -42889, 10, -4 }, { -23248, 10, -4 }, { -36556, 10, -4 }, { 16905, 10, -4 }, { 23355, 10, -4 }, { 17956, 10, -4 }, { 39007, 10, -4 }, { 36602, 10, -4 }, { 39214, 10, -4 }, { 41682, 10, -4 }, { 53515, 10, -4 }, { 59154, 10, -4 }, { 34456, 10, -4 }, { 25013, 10, -4 }, { -17022, 10, -4 }, { 4676, 10, -4 }, { -33649, 10, -4 }, { -7309, 10, -4 }, { -52817, 10, -4 }, { -18385, 10, -4 }, { -41099, 10, -4 } }, y { { 16141, 10, -4 }, { -6624, 10, -4 }, { -8057, 10, -4 }, { 6297, 10, -4 }, { -4376, 10, -4 }, { 7806, 10, -4 }, { 11715, 10, -4 }, { 13556, 10, -4 }, { 952, 10, -3 }, { 11126, 10, -4 }, { -14271, 10, -4 }, { -1599, 10, -3 }, { -27974, 10, -4 }, { -9239, 10, -4 }, { 3546, 10, -4 }, { -29773, 10, -4 }, { -35802, 10, -4 }, { -13569, 10, -4 }, { 13687, 10, -4 }, { 1862, 10, -3 }, { 25501, 10, -4 }, { 28159, 10, -4 }, { 12005, 10, -4 }, { 22422, 10, -4 }, { 6419, 10, -4 }, { 9451, 10, -4 }, { 24396, 10, -4 }, { 13662, 10, -4 }, { -1147, 10, -4 }, { 503, 10, -4 }, { 16418, 10, -4 }, { -11499, 10, -4 }, { -32634, 10, -4 }, { -35906, 10, -4 }, { -46579, 10, -4 }, { -23085, 10, -4 }, { 12008, 10, -4 }, { 19978, 10, -4 }, { 33338, 10, -4 }, { 37803, 10, -4 } }, z { { 9893, 10, -4 }, { -5555, 10, -4 }, { -1347, 10, -4 }, { 3883, 10, -4 }, { 10713, 10, -4 }, { -4179, 10, -4 }, { 10614, 10, -4 }, { -11301, 10, -4 }, { 17196, 10, -4 }, { -3405, 10, -4 }, { -4151, 10, -4 }, { -78, 10, -4 }, { -5735, 10, -4 }, { 2895, 10, -4 }, { -1009, 10, -4 }, { -1474, 10, -4 }, { -4356, 10, -4 }, { 10041, 10, -4 }, { -843, 10, -3 }, { 1652, 10, -4 }, { -10517, 10, -4 }, { -535, 10, -3 }, { -9091, 10, -4 }, { 11213, 10, -4 }, { 16254, 10, -4 }, { -21415, 10, -4 }, { -12281, 10, -4 }, { 27329, 10, -4 }, { 18032, 10, -4 }, { -3087, 10, -4 }, { -8179, 10, -4 }, { -4777, 10, -4 }, { -7996, 10, -4 }, { -464, 10, -4 }, { -5541, 10, -4 }, { 14884, 10, -4 }, { -12637, 10, -4 }, { 5766, 10, -4 }, { -16224, 10, -4 }, { -7268, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040423A000000001" }, { 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 { 594317, 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 { 45782, 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 { "10165383 225 18272104823818037185", "10411042 1 17473831001020617054", "10608611 8 18118974590009750439", "10670039 82 18261690250080871420", "10759866 29 18113901559439386064", "1100329 8 16900747415761173256", "11370993 70 18411415090156571172", "11552529 35 16880201280391572794", "11595378 159 17894624889921986746", "11725454 13 17775281707668484238", "12403259 415 18342183262866968324", "12422481 6 18118937267192309386", "12596602 18 16805607039797577984", "12769317 202 18201153248367786440", "12788726 201 17609787757152222194", "13140716 1 18191585250864542235", "13544653 18 12757143593645680142", "14341114 328 17313106379862674336", "14468879 13 18261680285640595841", "15403338 16 16805865351952377537", "20600515 1 16613866672768207579", "20645477 56 18199757001992553194", "21033648 29 18271798051906524544", "21279426 13 18271536291261894334", "21524375 3 18342460373936003414", "22149856 69 18191611678990954761", "23536364 44 17625286121127835190", "23559900 14 18117846486494443943", "3187 122 17895202133932971781", "350125 39 18337682901349851806", "3524813 1 18271247226144314385", "495365 180 18197766709667866861", "508706 21 18412265077370051790", "5104073 3 18190472567130999001", "5252454 2 18272375277740004011", "5265222 85 18265910232238922646", "7064713 232 18334861618879790940", "7097593 13 17604410908984222402", "7808743 9 18193843863018871260", "81228 2 17693363856213784538", "84936 182 18128816331000050392", "9862522 239 18336815468247961430", "9981440 41 18335417959089196155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42696, 10, -2 }, { 933, 10, -2 }, { 377, 10, -2 }, { 115, 10, -2 }, { 446, 10, -2 }, { 224, 10, -2 }, { -26, 10, -2 }, { -798, 10, -2 }, { -188, 10, -2 }, { -112, 10, -2 }, { 89, 10, -2 }, { 64, 10, -2 }, { -37, 10, -2 }, { 141, 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 { 936562, 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 { 2295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 55, 12, 41, 27, 35, 50, 39, 15, 51, 32, 24, 49, 42, 14, 34, 38, 11, 25, 17, 47, 43, 37, 54, 53, 46, 28, 29, 8, 23, 26, 13, 36, 18, 45, 52, 40, 44, 2, 21, 7, 30, 10, 48, 20, 19, 3, 22, 6, 5, 4, 31, 33, 16 } } } } }, 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 { "29", "1 -0.56", "10 0.28", "11 0.41", "12 0.36", "13 -0.15", "14 -0.05", "15 -0.2", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.11", "2 -0.87", "20 -0.18", "21 -0.15", "22 -0.15", "3 -0.62", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.6", "40 0.15", "5 -0.71", "6 0.37", "9 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 { 42, 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "5 4 5 14 15 18 rings", "6 1 6 7 8 9 10 rings", "6 3 11 12 13 16 17 rings", "6 4 15 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 2 } } }