PC-Compounds ::= { { id { id cid 56334530 }, 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, 53 }, element { o, 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, h, h, h, h, h, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 13, 16, 20, 25, 19, 13, 14, 36, 15, 16, 41, 17, 19, 44, 9, 10, 13, 27, 11, 28, 29, 12, 30, 31, 12, 32, 33, 34, 35, 15, 37, 38, 39, 40, 17, 42, 43, 19, 20, 21, 22, 23, 45, 24, 46, 24, 47, 48, 26, 49, 50, 51, 52, 53 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 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, 53 }, conformers { { x { { 44838, 10, -4 }, { 8841, 10, -4 }, { -26154, 10, -4 }, { -8234, 10, -4 }, { 36419, 10, -4 }, { 22236, 10, -4 }, { -1289, 10, -3 }, { 29546, 10, -4 }, { 14688, 10, -4 }, { 30983, 10, -4 }, { 7783, 10, -4 }, { 18627, 10, -4 }, { 37852, 10, -4 }, { 4319, 10, -3 }, { 35014, 10, -4 }, { 10087, 10, -4 }, { -1656, 10, -4 }, { -27542, 10, -4 }, { -15323, 10, -4 }, { -32448, 10, -4 }, { -34114, 10, -4 }, { -43928, 10, -4 }, { -45596, 10, -4 }, { -50503, 10, -4 }, { -27121, 10, -4 }, { -14593, 10, -4 }, { 32941, 10, -4 }, { 10503, 10, -4 }, { 12866, 10, -4 }, { 40214, 10, -4 }, { 30619, 10, -4 }, { 4418, 10, -4 }, { -942, 10, -4 }, { 20036, 10, -4 }, { 16297, 10, -4 }, { 30372, 10, -4 }, { 52886, 10, -4 }, { 45004, 10, -4 }, { 33607, 10, -4 }, { 4033, 10, -3 }, { 22231, 10, -4 }, { 821, 10, -4 }, { -4358, 10, -4 }, { -19342, 10, -4 }, { -30485, 10, -4 }, { -48286, 10, -4 }, { -50731, 10, -4 }, { -59485, 10, -4 }, { -35885, 10, -4 }, { -27885, 10, -4 }, { -1513, 10, -3 }, { -13148, 10, -4 }, { -5756, 10, -4 } }, y { { 10266, 10, -4 }, { -17731, 10, -4 }, { -6533, 10, -4 }, { -6412, 10, -4 }, { -2422, 10, -4 }, { -27038, 10, -4 }, { -20329, 10, -4 }, { 20391, 10, -4 }, { 16633, 10, -4 }, { 32723, 10, -4 }, { 27462, 10, -4 }, { 32498, 10, -4 }, { 9075, 10, -4 }, { -14813, 10, -4 }, { -2367, 10, -3 }, { -23774, 10, -4 }, { -29078, 10, -4 }, { -1572, 10, -4 }, { -9523, 10, -4 }, { -41, 10, -3 }, { 4793, 10, -4 }, { 7115, 10, -4 }, { 12319, 10, -4 }, { 1348, 10, -3 }, { -223, 10, -4 }, { -3227, 10, -4 }, { 2266, 10, -3 }, { 16224, 10, -4 }, { 6889, 10, -4 }, { 33353, 10, -4 }, { 41707, 10, -4 }, { 35565, 10, -4 }, { 23641, 10, -4 }, { 25503, 10, -4 }, { 42353, 10, -4 }, { -2296, 10, -4 }, { -12576, 10, -4 }, { -19881, 10, -4 }, { -18768, 10, -4 }, { -3308, 10, -3 }, { -32517, 10, -4 }, { -29935, 10, -4 }, { -38944, 10, -4 }, { -22407, 10, -4 }, { 3975, 10, -4 }, { 8037, 10, -4 }, { 17253, 10, -4 }, { 19279, 10, -4 }, { -4132, 10, -4 }, { 1069, 10, -3 }, { 121, 10, -3 }, { -14034, 10, -4 }, { 714, 10, -4 } }, z { { -7905, 10, -4 }, { -13527, 10, -4 }, { -14432, 10, -4 }, { 21391, 10, -4 }, { 9704, 10, -4 }, { 3045, 10, -4 }, { 3419, 10, -4 }, { 7365, 10, -4 }, { 7129, 10, -4 }, { -1568, 10, -4 }, { -1095, 10, -4 }, { -1045, 10, -3 }, { 2127, 10, -4 }, { 6628, 10, -4 }, { -2624, 10, -4 }, { -2904, 10, -4 }, { 5039, 10, -4 }, { 8997, 10, -4 }, { 11855, 10, -4 }, { -4008, 10, -4 }, { 19525, 10, -4 }, { -6485, 10, -4 }, { 17049, 10, -4 }, { 4044, 10, -4 }, { -27185, 10, -4 }, { -35134, 10, -4 }, { 17541, 10, -4 }, { 17242, 10, -4 }, { 2457, 10, -4 }, { -7397, 10, -4 }, { 4735, 10, -4 }, { 5482, 10, -4 }, { -6479, 10, -4 }, { -18772, 10, -4 }, { -14582, 10, -4 }, { 17867, 10, -4 }, { 2055, 10, -4 }, { 16169, 10, -4 }, { -12317, 10, -4 }, { -438, 10, -3 }, { 11598, 10, -4 }, { 15666, 10, -4 }, { 1162, 10, -4 }, { -4138, 10, -4 }, { 29737, 10, -4 }, { -16389, 10, -4 }, { 25249, 10, -4 }, { 2133, 10, -4 }, { -3247, 10, -3 }, { -26339, 10, -4 }, { -45116, 10, -4 }, { -36137, 10, -4 }, { -30008, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035B98C200000004" }, { 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 { 533538, 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 { 45674, 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 { "11135926 11 18261390101098352204", "11640471 11 17775287174834726135", "12467345 10 17846771893561100279", "12539773 59 17775569753660307841", "12633257 1 18187918491455512850", "13075007 39 17824290204935402449", "13165053 68 18338233869578809495", "13402501 40 18187926119048495724", "14251757 17 17822846464315982744", "14251764 3 17677033699169776359", "151778 21 18115600381755009380", "17921350 177 17460006639724195012", "18785283 64 18261972815715452649", "19930381 70 18408035208824694019", "20511986 3 17774706611178603056", "21033648 29 17458896063722243623", "21298829 104 18272371914860233184", "21475661 188 18189055305175350369", "21860390 5 18200324220953699534", "22907989 373 17766277961256193135", "23227448 37 18342741806263500423", "238 59 17828723448476474732", "35225 105 17409109313959859805", "3524813 1 17749667381212986990", "4409770 3 14744966767250674439", "445580 8 17917993832570121436", "474 4 18341611490813721299", "574716 61 18130493189496149279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49665, 10, -2 }, { 943, 10, -2 }, { 373, 10, -2 }, { 224, 10, -2 }, { 202, 10, -2 }, { 58, 10, -2 }, { 189, 10, -2 }, { 305, 10, -2 }, { -172, 10, -2 }, { -45, 10, -1 }, { 1, 10, -1 }, { 263, 10, -2 }, { -16, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102091, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2847, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 65, 56, 76, 50, 16, 31, 39, 42, 88, 79, 22, 25, 8, 101, 99, 67, 54, 62, 37, 91, 18, 40, 94, 60, 21, 107, 13, 93, 2, 52, 59, 36, 112, 14, 57, 97, 73, 71, 83, 53, 5, 104, 35, 74, 109, 3, 72, 92, 69, 89, 66, 32, 24, 98, 111, 55, 84, 64, 45, 106, 85, 70, 15, 81, 6, 103, 48, 20, 41, 68, 61, 1, 23, 90, 38, 113, 30, 96, 80, 102, 75, 44, 63, 105, 43, 46, 10, 82, 9, 7, 114, 87, 19, 108, 49, 77, 34, 33, 17, 110, 47, 95, 12, 100, 26, 27, 11, 29, 86, 51, 78, 28, 58 } } } } }, 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 { "28", "1 -0.57", "13 0.57", "14 0.3", "15 0.3", "16 0.57", "17 0.36", "18 0.09", "19 0.54", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.36", "36 0.37", "4 -0.57", "41 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.73", "7 -0.73", "8 0.06" } }, { 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 { 13, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "5 8 9 10 11 12 rings", "6 18 20 21 22 23 24 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 8 } } }