PC-Compounds ::= { { id { id cid 53301197 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 19, 6, 9, 10, 6, 8, 28, 7, 9, 9, 16, 7, 12, 11, 26, 27, 14, 18, 13, 29, 30, 15, 20, 31, 32, 16, 33, 17, 34, 22, 19, 21, 35, 36, 37, 23, 38, 39, 40, 24, 41, 42, 43, 44, 25, 45, 25, 46, 47 }, order { single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 17781, 10, -4 }, { -24848, 10, -4 }, { -6743, 10, -4 }, { -13665, 10, -4 }, { -37874, 10, -4 }, { -11489, 10, -4 }, { -4865, 10, -4 }, { 6844, 10, -4 }, { -25714, 10, -4 }, { -3609, 10, -3 }, { 6932, 10, -4 }, { 9742, 10, -4 }, { 20887, 10, -4 }, { -48219, 10, -4 }, { 17132, 10, -4 }, { -48383, 10, -4 }, { 30674, 10, -4 }, { -34944, 10, -4 }, { 30535, 10, -4 }, { 20538, 10, -4 }, { 43015, 10, -4 }, { -6191, 10, -3 }, { 41926, 10, -4 }, { 5465, 10, -3 }, { 54088, 10, -4 }, { 1328, 10, -3 }, { 10927, 10, -4 }, { -12407, 10, -4 }, { 3017, 10, -4 }, { 76, 10, -4 }, { 2497, 10, -3 }, { 27645, 10, -4 }, { -5753, 10, -3 }, { 13326, 10, -4 }, { -29034, 10, -4 }, { -44798, 10, -4 }, { -30877, 10, -4 }, { 14118, 10, -4 }, { 30603, 10, -4 }, { 16755, 10, -4 }, { 43607, 10, -4 }, { -6264, 10, -3 }, { -70023, 10, -4 }, { -6301, 10, -3 }, { 4141, 10, -3 }, { 64257, 10, -4 }, { 63279, 10, -4 } }, y { { 7722, 10, -4 }, { -262, 10, -4 }, { -15636, 10, -4 }, { 1865, 10, -3 }, { 193, 10, -2 }, { -3304, 10, -4 }, { 8464, 10, -4 }, { -2023, 10, -3 }, { 13315, 10, -4 }, { -8404, 10, -4 }, { -35137, 10, -4 }, { 102, 10, -2 }, { -40311, 10, -4 }, { -2835, 10, -4 }, { 14513, 10, -4 }, { 11765, 10, -4 }, { 14725, 10, -4 }, { -2302, 10, -3 }, { 10469, 10, -4 }, { -55021, 10, -4 }, { 18039, 10, -4 }, { 18226, 10, -4 }, { 9257, 10, -4 }, { 16914, 10, -4 }, { 12602, 10, -4 }, { -18291, 10, -4 }, { -15027, 10, -4 }, { -22629, 10, -4 }, { -40792, 10, -4 }, { -37033, 10, -4 }, { -34517, 10, -4 }, { -38932, 10, -4 }, { -8257, 10, -4 }, { 17188, 10, -4 }, { -28346, 10, -4 }, { -27847, 10, -4 }, { -24555, 10, -4 }, { -56648, 10, -4 }, { -58523, 10, -4 }, { -61141, 10, -4 }, { 21406, 10, -4 }, { 22471, 10, -4 }, { 11038, 10, -4 }, { 26258, 10, -4 }, { 59, 10, -2 }, { 19443, 10, -4 }, { 11828, 10, -4 } }, z { { -10509, 10, -4 }, { -1396, 10, -4 }, { -5136, 10, -4 }, { 2502, 10, -4 }, { 3154, 10, -4 }, { -2342, 10, -4 }, { 88, 10, -4 }, { -2222, 10, -4 }, { 1589, 10, -4 }, { -2938, 10, -4 }, { 1054, 10, -4 }, { 159, 10, -4 }, { 4633, 10, -4 }, { -1466, 10, -4 }, { 10931, 10, -4 }, { 1729, 10, -4 }, { 6668, 10, -4 }, { -6154, 10, -4 }, { -6575, 10, -4 }, { 848, 10, -3 }, { 12529, 10, -4 }, { 3423, 10, -4 }, { -14513, 10, -4 }, { 4795, 10, -4 }, { -8483, 10, -4 }, { -10865, 10, -4 }, { 6499, 10, -4 }, { -9731, 10, -4 }, { -7498, 10, -4 }, { 9415, 10, -4 }, { 12995, 10, -4 }, { -3885, 10, -4 }, { -246, 10, -3 }, { 20696, 10, -4 }, { 1361, 10, -4 }, { -6144, 10, -4 }, { -16198, 10, -4 }, { 17197, 10, -4 }, { 10974, 10, -4 }, { 231, 10, -4 }, { 22835, 10, -4 }, { 13479, 10, -4 }, { 2031, 10, -4 }, { -3923, 10, -4 }, { -24802, 10, -4 }, { 9208, 10, -4 }, { -1424, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D4FCD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 535584, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5098, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18267021666516745501", "10190108 129 18193289696490225091", "107951 10 18340212998344562038", "1100329 8 17404023626163493881", "11578080 2 17678732337376280437", "11963148 33 18189894395904450387", "12107183 9 17620760479459828281", "12236239 1 17822289123716755716", "12403259 415 17917151722611960000", "12597179 24 18187091658643113707", "12788726 201 17322401849054265082", "12839892 36 18336811070148995426", "13540713 5 18200582589660433231", "138480 1 17977944588501342018", "14251757 5 17759255376664346414", "14790565 3 18337676441555872053", "15927050 60 18412825810873136335", "20028762 73 17839184361334625159", "20567600 347 18408605876860999402", "20642791 35 18269562645471441366", "21033648 29 18199179762440878368", "21279426 13 18273222988736725622", "21360443 120 18261399932178246502", "21421861 104 18190740834360763002", "21796203 349 17474991659981638539", "22393880 68 18272374165464741863", "22956985 138 18116425939126373466", "23366157 5 18115872897261102706", "23402539 116 18272083954440648644", "23559900 14 18060143167355787060", "249999 5 18337954472079295466", "25147074 1 18201709610453474439", "3004659 81 18412270515452646236", "3411729 13 18338235968504254363", "34934 24 18272650139179287205", "43471831 8 18410289224525148810", "5265222 85 18194130835622221228", "5385378 56 18338804411926517297", "59554788 62 18114176415829127181", "59755656 215 18410577249374296597", "633830 44 18130781308555645469", "79837 15 18191306189581065042", "9981440 41 18335140937883087507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 1177, 10, -2 }, { 477, 10, -2 }, { 1, 10, 0 }, { 452, 10, -2 }, { 1055, 10, -2 }, { -4, 10, -2 }, { -919, 10, -2 }, { -14, 10, -2 }, { -348, 10, -2 }, { 152, 10, -2 }, { -107, 10, -2 }, { -16, 10, -2 }, { -94, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1066717, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2669, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 11, 8, 7, 12, 5, 2, 10, 9, 6, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.28", "10 -0.17", "12 0.14", "14 -0.14", "15 -0.15", "16 0.37", "18 0.14", "19 0.14", "2 0.33", "21 -0.15", "22 0.06", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.4", "3 -0.85", "33 0.15", "34 0.15", "4 -0.57", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.58", "6 -0.07", "7 0.23", "8 0.37", "9 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 20 hydrophobe", "1 3 cation", "1 3 donor", "1 5 acceptor", "4 2 4 5 9 cation", "5 1 12 15 17 19 rings", "5 2 4 6 7 9 rings", "6 17 19 21 23 24 25 rings", "6 2 5 9 10 14 16 rings" } } }, count { heavy-atom 25, 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 12 } } }