PC-Compounds ::= { { id { id cid 67242432 }, 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 }, element { s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 9, 10, 26, 13, 18, 7, 8, 13, 17, 18, 40, 10, 11, 9, 27, 28, 29, 30, 14, 12, 31, 15, 18, 20, 15, 32, 33, 17, 19, 34, 35, 36, 37, 21, 38, 39, 22, 23, 41, 42, 43, 24, 44, 25, 45, 26, 46, 26, 47 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 42409, 10, -4 }, { -25899, 10, -4 }, { 25157, 10, -4 }, { -17878, 10, -4 }, { 26493, 10, -4 }, { -21312, 10, -4 }, { 19588, 10, -4 }, { 41125, 10, -4 }, { 46689, 10, -4 }, { 25812, 10, -4 }, { 6613, 10, -4 }, { -204, 10, -4 }, { 204, 10, -2 }, { 18833, 10, -4 }, { 5879, 10, -4 }, { -45183, 10, -4 }, { -34868, 10, -4 }, { -13599, 10, -4 }, { -4463, 10, -3 }, { 8176, 10, -4 }, { -55407, 10, -4 }, { 6159, 10, -4 }, { -132, 10, -3 }, { -5352, 10, -4 }, { -12832, 10, -4 }, { -14848, 10, -4 }, { 45153, 10, -4 }, { 44168, 10, -4 }, { 57595, 10, -4 }, { 42739, 10, -4 }, { 2166, 10, -4 }, { 23424, 10, -4 }, { 783, 10, -4 }, { -43606, 10, -4 }, { -55173, 10, -4 }, { -36372, 10, -4 }, { -35977, 10, -4 }, { -45936, 10, -4 }, { -34845, 10, -4 }, { -17709, 10, -4 }, { -65389, 10, -4 }, { -54833, 10, -4 }, { -54199, 10, -4 }, { 13507, 10, -4 }, { 45, 10, -4 }, { -6895, 10, -4 }, { -20238, 10, -4 } }, y { { -14934, 10, -4 }, { 35388, 10, -4 }, { 22587, 10, -4 }, { -36599, 10, -4 }, { 3946, 10, -4 }, { -13985, 10, -4 }, { -7722, 10, -4 }, { 3228, 10, -4 }, { 1447, 10, -4 }, { -16807, 10, -4 }, { -10728, 10, -4 }, { -2209, 10, -3 }, { 15584, 10, -4 }, { -2823, 10, -3 }, { -3081, 10, -3 }, { -14134, 10, -4 }, { -15146, 10, -4 }, { -24926, 10, -4 }, { -698, 10, -4 }, { 20807, 10, -4 }, { 256, 10, -4 }, { 18796, 10, -4 }, { 27741, 10, -4 }, { 23718, 10, -4 }, { 32663, 10, -4 }, { 3065, 10, -3 }, { 12546, 10, -4 }, { -481, 10, -3 }, { 2334, 10, -4 }, { 9065, 10, -4 }, { -4333, 10, -4 }, { -35292, 10, -4 }, { -39713, 10, -4 }, { -22249, 10, -4 }, { -15546, 10, -4 }, { -7159, 10, -4 }, { -24734, 10, -4 }, { 7495, 10, -4 }, { 664, 10, -4 }, { -4555, 10, -4 }, { -677, 10, -4 }, { 9922, 10, -4 }, { -7625, 10, -4 }, { 13751, 10, -4 }, { 29349, 10, -4 }, { 22217, 10, -4 }, { 38044, 10, -4 } }, z { { 14307, 10, -4 }, { 13839, 10, -4 }, { -19841, 10, -4 }, { -6368, 10, -4 }, { -5823, 10, -4 }, { -10182, 10, -4 }, { -1036, 10, -4 }, { -6046, 10, -4 }, { 7932, 10, -4 }, { 779, 10, -3 }, { -559, 10, -3 }, { -1194, 10, -4 }, { -10886, 10, -4 }, { 1212, 10, -3 }, { 7715, 10, -4 }, { -3871, 10, -4 }, { -15059, 10, -4 }, { -6102, 10, -4 }, { 3438, 10, -4 }, { -4361, 10, -4 }, { 14125, 10, -4 }, { 9295, 10, -4 }, { -11866, 10, -4 }, { 15444, 10, -4 }, { -5717, 10, -4 }, { 7938, 10, -4 }, { -10184, 10, -4 }, { -12873, 10, -4 }, { 7832, 10, -4 }, { 14741, 10, -4 }, { -13167, 10, -4 }, { 19015, 10, -4 }, { 113, 10, -2 }, { 3341, 10, -4 }, { -8167, 10, -4 }, { -22399, 10, -4 }, { -20236, 10, -4 }, { -3727, 10, -4 }, { 8182, 10, -4 }, { -9179, 10, -4 }, { 9729, 10, -4 }, { 19227, 10, -4 }, { 21626, 10, -4 }, { 15502, 10, -4 }, { -22528, 10, -4 }, { 26089, 10, -4 }, { -11559, 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 "040209C000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 732012, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35538, 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 15736867727505364774", "10190108 129 18047772419812624722", "104564 63 18341611482022936686", "1100329 8 18265335182191632930", "11513181 2 17772741676636537271", "11582403 64 12515455235961488476", "11646440 116 18268145529522686123", "12035759 4 18188784958537694172", "12422481 6 18051151193891824009", "12788726 201 18340495555610624892", "13140716 1 18265892647567035770", "13947920 75 18058752293767837460", "14464042 87 18411976957698963226", "14466204 15 17186710062381990608", "14765038 42 18200043952820815313", "14840074 17 18340502088097581553", "15420108 30 17907019474418091584", "19734167 9 17479148896239269547", "23419403 2 17836881859658162124", "23536364 44 17398989400844124156", "238 59 16399720380983807158", "3052486 1 18265061236556401718", "338550 245 18336835195070077813", "392239 28 18128793357578765120", "445580 8 18272662212268981099", "463206 1 18339646762730167881", "469060 322 18113905918177148100", "5282274 181 17620195334482153755", "57527573 199 17694773425746745544", "5895379 119 17274560813612230449", "6438718 38 17846207839400144471", "653340 110 18271519789201386849", "7226269 152 18266453394734867088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50994, 10, -2 }, { 824, 10, -2 }, { 491, 10, -2 }, { 155, 10, -2 }, { 473, 10, -2 }, { 119, 10, -2 }, { -6, 10, -2 }, { -255, 10, -2 }, { -214, 10, -2 }, { 179, 10, -2 }, { -13, 10, -2 }, { 17, 10, -2 }, { 52, 10, -2 }, { -242, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1072029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2898, 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 { 2, 92, 44, 71, 76, 18, 67, 103, 10, 84, 104, 32, 106, 63, 78, 96, 48, 98, 107, 75, 87, 105, 74, 29, 73, 93, 99, 70, 112, 65, 95, 101, 50, 17, 68, 85, 88, 108, 116, 60, 37, 117, 4, 81, 100, 25, 77, 80, 110, 43, 79, 109, 111, 34, 53, 97, 16, 72, 23, 58, 12, 113, 122, 102, 118, 91, 22, 51, 19, 52, 11, 114, 47, 82, 46, 69, 15, 83, 94, 1, 20, 59, 38, 5, 54, 36, 120, 24, 49, 90, 27, 89, 41, 86, 119, 31, 28, 8, 6, 56, 121, 42, 45, 9, 26, 13, 33, 21, 61, 62, 3, 7, 64, 35, 115, 55, 40, 14, 39, 57, 30, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.33", "10 0.1", "11 -0.15", "12 0.09", "13 0.54", "14 -0.15", "15 -0.15", "17 0.3", "18 0.54", "2 -0.19", "20 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.48", "6 -0.73", "7 0.12", "8 0.3", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 1 5 7 8 9 10 rings", "6 20 22 23 24 25 26 rings", "6 7 10 11 12 14 15 rings" } } }, count { heavy-atom 26, 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 } } }