PC-Compounds ::= { { id { id cid 52907909 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 18, 18, 18, 19, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 15, 18, 15, 16, 19, 20, 22, 13, 14, 15, 10, 16, 38, 17, 20, 20, 22, 45, 11, 12, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 17, 19, 21, 39, 40, 41, 42, 43, 44, 23, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, 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, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -5436, 10, -3 }, { -56945, 10, -4 }, { -11789, 10, -4 }, { 28642, 10, -4 }, { 24629, 10, -4 }, { -41361, 10, -4 }, { -15589, 10, -4 }, { 1238, 10, -3 }, { 35407, 10, -4 }, { -29943, 10, -4 }, { -36954, 10, -4 }, { -35235, 10, -4 }, { -36411, 10, -4 }, { -34736, 10, -4 }, { -5136, 10, -3 }, { -7641, 10, -4 }, { 69, 10, -2 }, { -64534, 10, -4 }, { 1674, 10, -3 }, { 25194, 10, -4 }, { -66534, 10, -4 }, { 34778, 10, -4 }, { 47679, 10, -4 }, { 47832, 10, -4 }, { 59633, 10, -4 }, { 5994, 10, -3 }, { 71742, 10, -4 }, { 71896, 10, -4 }, { -32195, 10, -4 }, { -3255, 10, -3 }, { -47474, 10, -4 }, { -45657, 10, -4 }, { -29555, 10, -4 }, { -42231, 10, -4 }, { -26108, 10, -4 }, { -24392, 10, -4 }, { -39348, 10, -4 }, { -11226, 10, -4 }, { -6144, 10, -3 }, { -73892, 10, -4 }, { 17087, 10, -4 }, { -74258, 10, -4 }, { -69447, 10, -4 }, { -57206, 10, -4 }, { 44418, 10, -4 }, { 38637, 10, -4 }, { 5995, 10, -3 }, { 60063, 10, -4 }, { 81048, 10, -4 }, { 81323, 10, -4 } }, y { { 22978, 10, -4 }, { 14631, 10, -4 }, { -41532, 10, -4 }, { -30045, 10, -4 }, { 12677, 10, -4 }, { 5173, 10, -4 }, { -18937, 10, -4 }, { -14837, 10, -4 }, { -7905, 10, -4 }, { -19856, 10, -4 }, { -18704, 10, -4 }, { -9229, 10, -4 }, { -4479, 10, -4 }, { 483, 10, -3 }, { 14303, 10, -4 }, { -30029, 10, -4 }, { -27375, 10, -4 }, { 32674, 10, -4 }, { -36638, 10, -4 }, { -17046, 10, -4 }, { 41351, 10, -4 }, { 6122, 10, -4 }, { 13447, 10, -4 }, { 26833, 10, -4 }, { 6925, 10, -4 }, { 337, 10, -2 }, { 1379, 10, -3 }, { 27177, 10, -4 }, { -29743, 10, -4 }, { -25644, 10, -4 }, { -21588, 10, -4 }, { -11622, 10, -4 }, { -9428, 10, -4 }, { -3913, 10, -4 }, { -1655, 10, -4 }, { 8117, 10, -4 }, { 11878, 10, -4 }, { -9766, 10, -4 }, { 38889, 10, -4 }, { 27537, 10, -4 }, { -47338, 10, -4 }, { 48887, 10, -4 }, { 35248, 10, -4 }, { 4641, 10, -3 }, { -12108, 10, -4 }, { 32087, 10, -4 }, { -3377, 10, -4 }, { 44121, 10, -4 }, { 8739, 10, -4 }, { 32526, 10, -4 } }, z { { -3061, 10, -4 }, { 18058, 10, -4 }, { -727, 10, -4 }, { 2649, 10, -4 }, { -3336, 10, -4 }, { 3635, 10, -4 }, { -4283, 10, -4 }, { -1322, 10, -4 }, { 645, 10, -4 }, { -5714, 10, -4 }, { 7881, 10, -4 }, { -15432, 10, -4 }, { 13442, 10, -4 }, { -9443, 10, -4 }, { 7106, 10, -4 }, { -1876, 10, -4 }, { -392, 10, -4 }, { -295, 10, -4 }, { 2019, 10, -4 }, { 551, 10, -4 }, { -12536, 10, -4 }, { -1235, 10, -4 }, { -29, 10, -3 }, { 3625, 10, -4 }, { -3304, 10, -4 }, { 4526, 10, -4 }, { -2403, 10, -4 }, { 1511, 10, -4 }, { -9902, 10, -4 }, { 15134, 10, -4 }, { 6648, 10, -4 }, { -17912, 10, -4 }, { -24808, 10, -4 }, { 22696, 10, -4 }, { 159, 10, -2 }, { -7937, 10, -4 }, { -16418, 10, -4 }, { -4555, 10, -4 }, { 8181, 10, -4 }, { 2169, 10, -4 }, { 3431, 10, -4 }, { -10771, 10, -4 }, { -21149, 10, -4 }, { -15238, 10, -4 }, { 2707, 10, -4 }, { 607, 10, -3 }, { -6716, 10, -4 }, { 7583, 10, -4 }, { -4825, 10, -4 }, { 2196, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03274F8500000001" }, { 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 { 467281, 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 { 40597, 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 { "10462385 53 18042666365760955069", "10675989 125 18122909720450550313", "10864689 126 18339367375087250084", "10917259 69 18342465795097016044", "11135609 201 18341054107364879619", "12107183 9 18335687378926423098", "12422481 6 17385713725862420926", "13944108 23 18198341750049711080", "14223995 32 18341884238976315792", "14251764 75 18342747273761864089", "14347329 18 18269267027778711986", "14394314 77 18341619183681137673", "14790565 3 18193278718416048996", "14950920 106 14201395023294683166", "15183329 4 18265890436518610766", "15980000 95 17618785756946204646", "18608769 82 18125725831833403699", "19053607 189 18267851818590701769", "20691028 202 18410008845013070596", "21033648 29 17023460829688896951", "21279426 13 18270688683834835830", "21585483 110 18339357458018312709", "22122407 14 18051140194633461993", "23522609 53 17272009754507740897", "23569914 152 17771932458502298980", "270888 7 18411136922225245319", "2748736 6 18411972564042605408", "2838139 119 18200312259896969822", "437795 171 18045776789218778941", "5104073 3 18186516627094687026", "5283173 99 18127131008062141576", "5718773 13 9295282837685434741", "57634706 306 18044367224860902421", "58260988 647 10374998889150457293", "636775 72 17981602990695564688", "7288768 16 18114183059780082739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52696, 10, -2 }, { 1996, 10, -2 }, { 574, 10, -2 }, { 104, 10, -2 }, { 835, 10, -2 }, { 35, 10, -2 }, { -7, 10, -2 }, { -2965, 10, -2 }, { -43, 10, -2 }, { -301, 10, -2 }, { 4, 10, -1 }, { -176, 10, -2 }, { -29, 10, -2 }, { 96, 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 { 111112, 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 { 2922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 37, 50, 25, 26, 40, 39, 33, 21, 29, 60, 69, 11, 53, 70, 22, 16, 19, 28, 20, 34, 24, 38, 30, 64, 10, 65, 61, 32, 45, 63, 15, 23, 3, 43, 46, 54, 48, 68, 73, 36, 27, 6, 59, 49, 7, 55, 51, 31, 8, 57, 66, 14, 47, 72, 58, 13, 42, 67, 35, 56, 71, 52, 18, 2, 12, 41, 4, 5, 62, 9, 17 } } } } }, 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 { "33", "1 -0.43", "10 0.3", "13 0.3", "14 0.3", "15 0.78", "16 0.72", "17 0.14", "18 0.28", "19 -0.01", "2 -0.57", "20 0.54", "22 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "38 0.37", "4 -0.28", "41 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.66", "7 -0.73", "8 -0.57", "9 -0.49" } }, { 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 { 102, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 donor", "1 9 donor", "5 4 8 17 19 20 rings", "6 23 24 25 26 27 28 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 6 } } }