PC-Compounds ::= { { id { id cid 21103201 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, n, n, n, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40 }, aid2 { 15, 11, 12, 13, 8, 14, 15, 15, 16, 53, 27, 29, 28, 31, 41, 9, 10, 42, 11, 43, 44, 12, 45, 46, 47, 48, 49, 50, 17, 51, 52, 16, 18, 19, 20, 21, 22, 54, 23, 55, 24, 56, 25, 57, 23, 58, 59, 26, 60, 26, 61, 27, 28, 30, 31, 32, 34, 35, 33, 36, 62, 37, 63, 38, 64, 39, 65, 37, 66, 41, 40, 67, 40, 68, 69 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -49384, 10, -4 }, { -25237, 10, -4 }, { -61245, 10, -4 }, { -71329, 10, -4 }, { 46784, 10, -4 }, { 52085, 10, -4 }, { 109003, 10, -4 }, { -51622, 10, -4 }, { -48227, 10, -4 }, { -38909, 10, -4 }, { -37261, 10, -4 }, { -28243, 10, -4 }, { -14673, 10, -4 }, { -74024, 10, -4 }, { -59275, 10, -4 }, { -80163, 10, -4 }, { -1082, 10, -4 }, { -80449, 10, -4 }, { -92911, 10, -4 }, { 7822, 10, -4 }, { 2603, 10, -4 }, { -93411, 10, -4 }, { -99573, 10, -4 }, { 20411, 10, -4 }, { 15194, 10, -4 }, { 24097, 10, -4 }, { 37154, 10, -4 }, { 39767, 10, -4 }, { 59167, 10, -4 }, { 29788, 10, -4 }, { 61851, 10, -4 }, { 6953, 10, -3 }, { 74798, 10, -4 }, { 2236, 10, -3 }, { 27581, 10, -4 }, { 82451, 10, -4 }, { 85096, 10, -4 }, { 12724, 10, -4 }, { 17945, 10, -4 }, { 10516, 10, -4 }, { 98287, 10, -4 }, { -55879, 10, -4 }, { -57201, 10, -4 }, { -44876, 10, -4 }, { -41244, 10, -4 }, { -34719, 10, -4 }, { -34845, 10, -4 }, { -41059, 10, -4 }, { -31662, 10, -4 }, { -19282, 10, -4 }, { -16774, 10, -4 }, { -14139, 10, -4 }, { -73295, 10, -4 }, { -75891, 10, -4 }, { -97628, 10, -4 }, { 5084, 10, -4 }, { -4127, 10, -4 }, { -98848, 10, -4 }, { -109657, 10, -4 }, { 27238, 10, -4 }, { 17926, 10, -4 }, { 67591, 10, -4 }, { 76857, 10, -4 }, { 23961, 10, -4 }, { 33288, 10, -4 }, { 90287, 10, -4 }, { 6938, 10, -4 }, { 16223, 10, -4 }, { 3011, 10, -4 } }, y { { 3535, 10, -4 }, { -20875, 10, -4 }, { -627, 10, -4 }, { 11451, 10, -4 }, { -14189, 10, -4 }, { 12984, 10, -4 }, { 9234, 10, -4 }, { -8365, 10, -4 }, { -21384, 10, -4 }, { -265, 10, -4 }, { -29131, 10, -4 }, { -8707, 10, -4 }, { -28577, 10, -4 }, { 2937, 10, -4 }, { 4596, 10, -4 }, { 10355, 10, -4 }, { -225, 10, -2 }, { 237, 10, -4 }, { 15413, 10, -4 }, { -21198, 10, -4 }, { -1817, 10, -3 }, { 5269, 10, -4 }, { 12773, 10, -4 }, { -15565, 10, -4 }, { -12535, 10, -4 }, { -11233, 10, -4 }, { -5391, 10, -4 }, { 8003, 10, -4 }, { -9409, 10, -4 }, { 1784, 10, -3 }, { 4351, 10, -4 }, { -18062, 10, -4 }, { 895, 10, -3 }, { 24105, 10, -4 }, { 2108, 10, -3 }, { -13358, 10, -4 }, { 207, 10, -4 }, { 33607, 10, -4 }, { 30583, 10, -4 }, { 36847, 10, -4 }, { 5187, 10, -4 }, { -11007, 10, -4 }, { -27639, 10, -4 }, { -19435, 10, -4 }, { 8517, 10, -4 }, { 3579, 10, -4 }, { -3801, 10, -3 }, { -32649, 10, -4 }, { -11213, 10, -4 }, { -2482, 10, -4 }, { -29856, 10, -4 }, { -38698, 10, -4 }, { 16354, 10, -4 }, { -55, 10, -2 }, { 21174, 10, -4 }, { -24533, 10, -4 }, { -19196, 10, -4 }, { 338, 10, -3 }, { 16547, 10, -4 }, { -14625, 10, -4 }, { -9235, 10, -4 }, { -28729, 10, -4 }, { 1961, 10, -3 }, { 21696, 10, -4 }, { 16292, 10, -4 }, { -20408, 10, -4 }, { 38481, 10, -4 }, { 33105, 10, -4 }, { 44243, 10, -4 } }, z { { 25738, 10, -4 }, { -3746, 10, -4 }, { 5552, 10, -4 }, { 21862, 10, -4 }, { 1532, 10, -4 }, { -805, 10, -4 }, { 12374, 10, -4 }, { -1888, 10, -4 }, { 5373, 10, -4 }, { -442, 10, -3 }, { -1957, 10, -4 }, { -11417, 10, -4 }, { -10307, 10, -4 }, { 1047, 10, -4 }, { 18622, 10, -4 }, { 11121, 10, -4 }, { -8065, 10, -4 }, { -10857, 10, -4 }, { 9844, 10, -4 }, { -18722, 10, -4 }, { 4674, 10, -4 }, { -12388, 10, -4 }, { -2153, 10, -4 }, { -16643, 10, -4 }, { 6753, 10, -4 }, { -3905, 10, -4 }, { -1753, 10, -4 }, { -2906, 10, -4 }, { 3674, 10, -4 }, { -6407, 10, -4 }, { 2491, 10, -4 }, { 7104, 10, -4 }, { 4784, 10, -4 }, { 3601, 10, -4 }, { -19794, 10, -4 }, { 9378, 10, -4 }, { 8212, 10, -4 }, { 223, 10, -4 }, { -23172, 10, -4 }, { -13162, 10, -4 }, { 10508, 10, -4 }, { -11635, 10, -4 }, { 6207, 10, -4 }, { 15633, 10, -4 }, { -10568, 10, -4 }, { 4959, 10, -4 }, { 4014, 10, -4 }, { -1164, 10, -3 }, { -2155, 10, -3 }, { -12493, 10, -4 }, { -21009, 10, -4 }, { -606, 10, -3 }, { 30501, 10, -4 }, { -1883, 10, -3 }, { 17715, 10, -4 }, { -28696, 10, -4 }, { 13145, 10, -4 }, { -2161, 10, -3 }, { -3647, 10, -4 }, { -25055, 10, -4 }, { 16748, 10, -4 }, { 8053, 10, -4 }, { 3864, 10, -4 }, { 14084, 10, -4 }, { -27717, 10, -4 }, { 12037, 10, -4 }, { 8015, 10, -4 }, { -33594, 10, -4 }, { -15792, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0142026100000001" }, { 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 { 1292227, 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 { 66119, 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 { "10190108 129 18187361009760356714", "11050421 43 17895752881922060933", "11146851 88 18413107256274698881", "11456790 92 18114186362540711907", "11828532 37 16988558074284191979", "13008946 267 18120938563002493012", "13150687 139 10952050083334428380", "13560911 23 18263919007010605891", "14117953 113 18341620299691022701", "14395042 24 18335135411209950612", "14400156 260 18335432300787097628", "14705955 166 17023460851374892501", "15274700 256 12035447260499180964", "15669420 48 12895072925272432015", "15840311 113 18130791114519967830", "16087824 20 18411134723445161212", "19302320 297 18408612474020196533", "20105231 36 12179845000248843203", "21133410 90 17703784872618485265", "21591340 7 18272645762518260231", "24771293 8 18131636647772765985", "24893992 56 18186523228865212547", "249057 3 18408323293851129287", "3178227 256 17821450157853203994", "4144715 1 18118978120014627066", "6371009 1 18271815605701561545", "6673363 416 16702300157879204179", "99344 41 18344145895444610983" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80801, 10, -2 }, { 3325, 10, -2 }, { 341, 10, -2 }, { 173, 10, -2 }, { 1279, 10, -2 }, { 127, 10, -2 }, { 2, 10, -2 }, { 898, 10, -2 }, { -1517, 10, -2 }, { -9, 10, -1 }, { 146, 10, -2 }, { 134, 10, -2 }, { 55, 10, -2 }, { -174, 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 { 1814898, 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 { 421, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 62, 70, 44, 19, 49, 67, 83, 55, 22, 92, 38, 91, 80, 66, 90, 45, 32, 57, 36, 84, 61, 78, 18, 69, 37, 76, 34, 39, 75, 24, 94, 48, 79, 73, 77, 43, 88, 23, 89, 93, 30, 68, 53, 5, 96, 95, 46, 13, 50, 25, 72, 14, 74, 29, 59, 15, 98, 33, 9, 6, 60, 16, 54, 85, 56, 31, 4, 71, 8, 86, 81, 63, 27, 47, 51, 41, 3, 97, 2, 20, 87, 40, 11, 10, 82, 58, 12, 52, 65, 42, 35, 99, 64, 17, 21, 26, 28 } } } } }, 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 { "54", "1 -0.57", "11 0.27", "12 0.27", "13 0.41", "14 0.12", "15 0.69", "16 0.12", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 0.31", "28 0.31", "29 0.31", "3 -0.48", "31 0.31", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.07", "38 -0.15", "39 -0.15", "4 -0.55", "40 -0.15", "41 0.48", "5 -0.62", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.56", "8 0.3" } }, { 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 { 62, 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 { "13", "1 1 acceptor", "1 2 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 3 4 14 15 16 rings", "6 14 16 18 19 22 23 rings", "6 17 20 21 24 25 26 rings", "6 2 8 9 10 11 12 rings", "6 29 31 32 33 36 37 rings", "6 30 34 35 38 39 40 rings", "6 5 6 27 28 29 31 rings" } } }, count { heavy-atom 41, 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 } } }