PC-Compounds ::= { { id { id cid 56932094 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 9, 11, 20, 21, 8, 30, 31, 8, 9, 10, 7, 9, 12, 11, 13, 11, 14, 15, 16, 22, 17, 23, 18, 24, 19, 25, 17, 26, 27, 20, 28, 20, 29, 32, 33, 34 }, order { double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -3637, 10, -4 }, { -25682, 10, -4 }, { 55489, 10, -4 }, { 1265, 10, -4 }, { -281, 10, -4 }, { -2331, 10, -3 }, { -29019, 10, -4 }, { -569, 10, -3 }, { -87, 10, -2 }, { 14241, 10, -4 }, { -20545, 10, -4 }, { -31493, 10, -4 }, { -4295, 10, -3 }, { 2159, 10, -3 }, { 20755, 10, -4 }, { -4536, 10, -3 }, { -51083, 10, -4 }, { 35451, 10, -4 }, { 34616, 10, -4 }, { 41964, 10, -4 }, { 62381, 10, -4 }, { -27265, 10, -4 }, { -47665, 10, -4 }, { 16647, 10, -4 }, { 15168, 10, -4 }, { -51695, 10, -4 }, { -61882, 10, -4 }, { 4054, 10, -3 }, { 39635, 10, -4 }, { 11377, 10, -4 }, { -3767, 10, -4 }, { 73034, 10, -4 }, { 59369, 10, -4 }, { 61304, 10, -4 } }, y { { -21219, 10, -4 }, { 27372, 10, -4 }, { -3638, 10, -4 }, { 26399, 10, -4 }, { 2258, 10, -4 }, { -8495, 10, -4 }, { 4187, 10, -4 }, { 14595, 10, -4 }, { -1006, 10, -3 }, { 737, 10, -4 }, { 16232, 10, -4 }, { -19864, 10, -4 }, { 5541, 10, -4 }, { -307, 10, -4 }, { 317, 10, -4 }, { -18484, 10, -4 }, { -5795, 10, -4 }, { -1776, 10, -4 }, { -115, 10, -3 }, { -2198, 10, -4 }, { -465, 10, -3 }, { -29869, 10, -4 }, { 15325, 10, -4 }, { -4, 10, -4 }, { 111, 10, -3 }, { -27306, 10, -4 }, { -4722, 10, -4 }, { -2534, 10, -4 }, { -1475, 10, -4 }, { 26442, 10, -4 }, { 35177, 10, -4 }, { -574, 10, -3 }, { -136, 10, -2 }, { 4483, 10, -4 } }, z { { -1123, 10, -4 }, { 814, 10, -4 }, { -2662, 10, -4 }, { -3, 10, -4 }, { -579, 10, -4 }, { 42, 10, -4 }, { 536, 10, -4 }, { -77, 10, -4 }, { -599, 10, -4 }, { -112, 10, -3 }, { 447, 10, -4 }, { 143, 10, -4 }, { 1128, 10, -4 }, { 10691, 10, -4 }, { -13447, 10, -4 }, { 735, 10, -4 }, { 1227, 10, -4 }, { 10174, 10, -4 }, { -13965, 10, -4 }, { -2154, 10, -4 }, { 9791, 10, -4 }, { -235, 10, -4 }, { 1523, 10, -4 }, { 20373, 10, -4 }, { -22742, 10, -4 }, { 813, 10, -4 }, { 1689, 10, -4 }, { 19722, 10, -4 }, { -23596, 10, -4 }, { -334, 10, -4 }, { 389, 10, -4 }, { 751, 10, -3 }, { 15341, 10, -4 }, { 1574, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0364B6FE00000001" }, { 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 { 775462, 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 { 40617, 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 { "10319926 262 18198042717815952586", "10411042 1 18194682794833654427", "10493431 412 18054802693619953121", "11132069 177 18342181059596166295", "11315181 36 18187083953861784264", "12011746 2 18412819175654065717", "12107183 9 17613146374364131178", "12166972 35 17603587456474465668", "12236239 1 17749108881246188430", "12553582 1 18408602591516596379", "13140716 1 18267591376442664545", "13288520 33 18409730659738280183", "13533116 47 17967526858110296138", "13862211 1 18410854408489441487", "14115302 16 17676774287218505950", "14386348 63 17775289356788947318", "15196674 1 18338800129949676373", "16752209 62 18335136488301762307", "16945 1 18411140217219626301", "17349148 13 17603868897075411922", "17492 89 17836360828527995207", "17804303 29 18341613745903354777", "18785283 64 17416673847165434464", "18927931 339 18412830183075315223", "19141452 34 17704075140041817639", "200 152 16660361472105785404", "20028762 73 17986114243717611311", "20510252 161 18272654498027910249", "21033648 29 17131538466879480168", "21267235 1 18335990834432424139", "2297311 6 18343029878320124676", "2334 1 18051132794335946349", "23366157 5 17899135202457393989", "23402539 116 18412821399824853919", "23557571 272 18272938189450325388", "23559900 14 18341330076040360016", "23845131 108 17407982993832908241", "26918003 58 16774081790613357523", "2748010 2 17978238158443074693", "335352 9 18410573999012377429", "34797466 226 18059868302866332900", "4214541 1 18410292480447767936", "43471831 8 18335419011193023235", "474 4 17097226154173872100", "5104073 3 18268720574604829081", "559249 180 18041272171498451034", "59755656 215 18338518543077521750", "67856867 119 18188213233908396068", "7495541 125 18202281437919680256", "77492 1 17676774201619678060", "8863177 126 17608385854611015971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40958, 10, -2 }, { 1131, 10, -2 }, { 205, 10, -2 }, { 95, 10, -2 }, { 867, 10, -2 }, { 88, 10, -2 }, { -11, 10, -2 }, { -371, 10, -2 }, { 149, 10, -2 }, { -249, 10, -2 }, { 5, 10, -2 }, { 114, 10, -2 }, { -6, 10, -2 }, { -16, 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 { 912439, 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 { 2174, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, 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 { "31", "1 -0.57", "10 0.03", "11 0.47", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.4", "31 0.4", "4 -0.9", "5 -0.01", "6 0.09", "7 0.09", "8 0.11", "9 0.47" } }, { 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 { 2, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 10 14 15 18 19 20 rings", "6 5 6 7 8 9 11 rings", "6 6 7 12 13 16 17 rings" } } }, count { heavy-atom 21, 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 3 } } }