PC-Compounds ::= { { id { id cid 60191505 }, 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 }, 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, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 14, 43, 15, 16, 27, 30, 8, 10, 15, 11, 12, 16, 16, 24, 44, 9, 11, 12, 10, 13, 31, 14, 32, 33, 34, 35, 36, 17, 18, 37, 38, 19, 20, 39, 21, 40, 22, 41, 42, 23, 45, 23, 46, 47, 48, 49, 50, 25, 26, 27, 51, 28, 52, 29, 29, 53, 54, 55, 56, 57 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 13, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 14, below 32, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -55084, 10, -4 }, { -3432, 10, -3 }, { 24017, 10, -4 }, { 69848, 10, -4 }, { -25306, 10, -4 }, { 4002, 10, -4 }, { 23381, 10, -4 }, { -16091, 10, -4 }, { -27879, 10, -4 }, { -36989, 10, -4 }, { -5972, 10, -4 }, { -5595, 10, -4 }, { -31291, 10, -4 }, { -47521, 10, -4 }, { -24548, 10, -4 }, { 17802, 10, -4 }, { -25672, 10, -4 }, { -39979, 10, -4 }, { -10885, 10, -4 }, { -2874, 10, -3 }, { -43047, 10, -4 }, { -11558, 10, -4 }, { -37428, 10, -4 }, { 37085, 10, -4 }, { 4683, 10, -3 }, { 40847, 10, -4 }, { 60337, 10, -4 }, { 54356, 10, -4 }, { 641, 10, -2 }, { 65303, 10, -4 }, { -27612, 10, -4 }, { -40695, 10, -4 }, { -4387, 10, -4 }, { -4642, 10, -4 }, { -5866, 10, -4 }, { -3984, 10, -4 }, { -4337, 10, -3 }, { -54584, 10, -4 }, { -20662, 10, -4 }, { -44426, 10, -4 }, { -7279, 10, -4 }, { -3962, 10, -4 }, { -61857, 10, -4 }, { 16951, 10, -4 }, { -24753, 10, -4 }, { -49837, 10, -4 }, { -15122, 10, -4 }, { -1622, 10, -4 }, { -18251, 10, -4 }, { -39908, 10, -4 }, { 44014, 10, -4 }, { 33355, 10, -4 }, { 57287, 10, -4 }, { 74607, 10, -4 }, { 74203, 10, -4 }, { 59989, 10, -4 }, { 59442, 10, -4 } }, y { { 17909, 10, -4 }, { 34114, 10, -4 }, { 7798, 10, -4 }, { 1595, 10, -4 }, { 15359, 10, -4 }, { 3245, 10, -4 }, { -3167, 10, -4 }, { 5489, 10, -4 }, { -2879, 10, -4 }, { 8985, 10, -4 }, { -1496, 10, -4 }, { 8655, 10, -4 }, { -16397, 10, -4 }, { 6085, 10, -4 }, { 27023, 10, -4 }, { 2978, 10, -4 }, { -19748, 10, -4 }, { -25271, 10, -4 }, { 3085, 10, -3 }, { -31976, 10, -4 }, { -37499, 10, -4 }, { 4405, 10, -3 }, { -40851, 10, -4 }, { -5174, 10, -4 }, { -745, 10, -4 }, { -11582, 10, -4 }, { -2724, 10, -4 }, { -13561, 10, -4 }, { -9132, 10, -4 }, { 8068, 10, -4 }, { -4185, 10, -4 }, { 14387, 10, -4 }, { 2421, 10, -4 }, { -12333, 10, -4 }, { 2886, 10, -4 }, { 19239, 10, -4 }, { 2822, 10, -4 }, { -1475, 10, -4 }, { -12744, 10, -4 }, { -22743, 10, -4 }, { 23186, 10, -4 }, { 31618, 10, -4 }, { 15726, 10, -4 }, { -6697, 10, -4 }, { -34399, 10, -4 }, { -44396, 10, -4 }, { 52078, 10, -4 }, { 46864, 10, -4 }, { 43521, 10, -4 }, { -50322, 10, -4 }, { 42, 10, -2 }, { -15081, 10, -4 }, { -1855, 10, -3 }, { -10703, 10, -4 }, { 10827, 10, -4 }, { 1738, 10, -3 }, { 1298, 10, -4 } }, z { { 459, 10, -3 }, { 7362, 10, -4 }, { -1764, 10, -3 }, { -8889, 10, -4 }, { -2195, 10, -4 }, { -7795, 10, -4 }, { 3021, 10, -4 }, { -6993, 10, -4 }, { -11597, 10, -4 }, { -8126, 10, -4 }, { 1737, 10, -4 }, { -17368, 10, -4 }, { -5, 10, -1 }, { 2287, 10, -4 }, { 4908, 10, -4 }, { -8173, 10, -4 }, { 7319, 10, -4 }, { -11349, 10, -4 }, { 9913, 10, -4 }, { 13289, 10, -4 }, { -538, 10, -3 }, { 17219, 10, -4 }, { 694, 10, -3 }, { 5919, 10, -4 }, { -3023, 10, -4 }, { 17725, 10, -4 }, { -163, 10, -4 }, { 20586, 10, -4 }, { 11641, 10, -4 }, { -20765, 10, -4 }, { -22547, 10, -4 }, { -16922, 10, -4 }, { 11796, 10, -4 }, { 1543, 10, -4 }, { -26653, 10, -4 }, { -1956, 10, -3 }, { 11881, 10, -4 }, { -1285, 10, -4 }, { 1385, 10, -3 }, { -20935, 10, -4 }, { 16812, 10, -4 }, { 1483, 10, -4 }, { 11218, 10, -4 }, { 10051, 10, -4 }, { 23099, 10, -4 }, { -10308, 10, -4 }, { 10673, 10, -4 }, { 20854, 10, -4 }, { 25875, 10, -4 }, { 11641, 10, -4 }, { -12134, 10, -4 }, { 2478, 10, -3 }, { 29777, 10, -4 }, { 13923, 10, -4 }, { -26519, 10, -4 }, { -18518, 10, -4 }, { -27075, 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 "0396731100000001" }, { 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 { 1148575, 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 { 55963, 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 { "10622 236 17751053951713510362", "1100329 8 18411699907456731777", "11297750 10 18192416697284435213", "11552529 35 18408877434831907946", "12128747 34 17629486281310676190", "12236239 1 18040998406193778076", "12788726 201 18336269049930234674", "12988421 55 17978792303456018097", "13140716 1 18341896350636046045", "13583140 156 17489576862381166454", "13631057 29 18261109737858768602", "13782708 43 17846790585829121870", "14068700 675 18263074569136990766", "14565420 104 17122843331902890713", "14784336 7 18117571840943833860", "14844126 61 18341604949916392595", "14856354 85 18342176652827852222", "14866123 147 18334857260442923395", "15001296 14 18411136966046324376", "15250474 111 17968363607544090586", "15484559 13 13103148701911544848", "15799311 1 18262529078906453834", "17780758 139 18408876330655878746", "17844677 252 18131345333057576936", "20101258 96 18130220570821273321", "20771845 35 17342636079861897811", "20775438 99 16607706186834073187", "21033648 29 16988548071220950680", "21796203 349 17833582314956678171", "220451 1 18040716961693152318", "22956985 138 17761761158888896225", "2303208 19 17489594476506238958", "23522609 53 18041863743636556284", "23559900 14 18044642329588534901", "25147074 1 18040725791655211886", "3178227 256 18338812143975777041", "3610482 184 18187378614124531638", "3633792 109 17973707096636721053", "376196 1 17054713218815338141", "4073 2 18411419480441634594", "484985 159 18114179791948546555", "497634 4 18186236247334019798", "5104073 3 18338792420435829872", "5171179 24 18055346096912836241", "5372103 7 13541090909564947475", "7226269 152 18341326700438781873", "7288768 16 17200811999008643153", "9981440 41 17774153483947016103" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57897, 10, -2 }, { 1526, 10, -2 }, { 452, 10, -2 }, { 175, 10, -2 }, { 2775, 10, -2 }, { 86, 10, -2 }, { -4, 10, -2 }, { -596, 10, -2 }, { -41, 10, -2 }, { -927, 10, -2 }, { 254, 10, -2 }, { 189, 10, -2 }, { 2, 10, -1 }, { -22, 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 { 1247481, 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 { 3188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 46, 26, 9, 44, 37, 30, 18, 11, 40, 49, 13, 39, 8, 45, 38, 14, 35, 34, 31, 3, 24, 48, 47, 6, 16, 17, 27, 19, 36, 2, 12, 32, 41, 7, 23, 33, 21, 25, 43, 28, 22, 42, 4, 20, 29, 5, 15, 10 } } } } }, 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 { "40", "1 -0.68", "10 0.22", "11 0.22", "12 0.22", "13 -0.11", "14 0.28", "15 0.57", "16 0.69", "17 -0.15", "18 -0.15", "19 0.06", "2 -0.57", "20 -0.15", "21 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "39 0.15", "4 -0.36", "40 0.15", "43 0.4", "44 0.37", "45 0.15", "46 0.15", "5 -0.51", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.51", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 { 92, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "4 6 8 11 12 rings", "6 13 17 18 20 21 23 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }