PC-Compounds ::= { { id { id cid 46497555 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 4, 10, 19, 25, 11, 8, 6, 11, 34, 21, 8, 10, 11, 9, 12, 13, 14, 15, 26, 16, 27, 28, 29, 30, 18, 31, 18, 32, 19, 20, 21, 33, 22, 23, 35, 36, 24, 37, 24, 38, 39, 40, 41, 42 }, order { single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 21, rtop 36, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { -49898, 10, -4 }, { 37708, 10, -4 }, { -13252, 10, -4 }, { -462, 10, -2 }, { -4207, 10, -4 }, { 8478, 10, -4 }, { -28256, 10, -4 }, { -33233, 10, -4 }, { -26011, 10, -4 }, { -39129, 10, -4 }, { -15102, 10, -4 }, { -20009, 10, -4 }, { -24993, 10, -4 }, { -41345, 10, -4 }, { -12987, 10, -4 }, { -17974, 10, -4 }, { 31888, 10, -4 }, { -11969, 10, -4 }, { 41434, 10, -4 }, { 35907, 10, -4 }, { 17506, 10, -4 }, { 55001, 10, -4 }, { 49473, 10, -4 }, { 59021, 10, -4 }, { 4815, 10, -3 }, { -20734, 10, -4 }, { -29568, 10, -4 }, { -41169, 10, -4 }, { -51019, 10, -4 }, { -33574, 10, -4 }, { -832, 10, -3 }, { -1717, 10, -3 }, { -65, 10, -2 }, { -5389, 10, -4 }, { 28716, 10, -4 }, { 14744, 10, -4 }, { 62981, 10, -4 }, { 52607, 10, -4 }, { 69582, 10, -4 }, { 54577, 10, -4 }, { 53833, 10, -4 }, { 43386, 10, -4 } }, y { { 11122, 10, -4 }, { -154, 10, -2 }, { 27802, 10, -4 }, { -212, 10, -3 }, { 8018, 10, -4 }, { 12156, 10, -4 }, { 11505, 10, -4 }, { -164, 10, -3 }, { -13731, 10, -4 }, { 1914, 10, -3 }, { 16382, 10, -4 }, { -15532, 10, -4 }, { -2367, 10, -3 }, { 33559, 10, -4 }, { -27273, 10, -4 }, { -3541, 10, -3 }, { 6162, 10, -4 }, { -37212, 10, -4 }, { -3362, 10, -4 }, { 18414, 10, -4 }, { 3481, 10, -4 }, { -634, 10, -4 }, { 21142, 10, -4 }, { 11617, 10, -4 }, { -24515, 10, -4 }, { -7934, 10, -4 }, { -22433, 10, -4 }, { 38661, 10, -4 }, { 35579, 10, -4 }, { 37939, 10, -4 }, { -28679, 10, -4 }, { -43145, 10, -4 }, { -46351, 10, -4 }, { -1019, 10, -4 }, { 26037, 10, -4 }, { -635, 10, -3 }, { -7528, 10, -4 }, { 3068, 10, -3 }, { 13753, 10, -4 }, { -20559, 10, -4 }, { -27585, 10, -4 }, { -33534, 10, -4 } }, z { { -621, 10, -3 }, { -8955, 10, -4 }, { 6891, 10, -4 }, { -419, 10, -3 }, { -1026, 10, -4 }, { 1286, 10, -4 }, { -861, 10, -4 }, { -1006, 10, -4 }, { 1796, 10, -4 }, { -4199, 10, -4 }, { 2003, 10, -4 }, { 14257, 10, -4 }, { -7937, 10, -4 }, { -595, 10, -3 }, { 16987, 10, -4 }, { -5209, 10, -4 }, { -201, 10, -4 }, { 7253, 10, -4 }, { -3764, 10, -4 }, { 512, 10, -3 }, { -1959, 10, -4 }, { -2007, 10, -4 }, { 6876, 10, -4 }, { 3313, 10, -4 }, { -12308, 10, -4 }, { 22004, 10, -4 }, { -17725, 10, -4 }, { 373, 10, -3 }, { -10658, 10, -4 }, { -12292, 10, -4 }, { 26692, 10, -4 }, { -1279, 10, -3 }, { 9375, 10, -4 }, { -5479, 10, -4 }, { 7995, 10, -4 }, { -6194, 10, -4 }, { -4535, 10, -4 }, { 1102, 10, -3 }, { 4687, 10, -4 }, { -20246, 10, -4 }, { -3462, 10, -4 }, { -16294, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C57F1300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 706034, 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 { 40603, 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 { "10254770 206 17903906765828241314", "10366900 7 17846497054219444672", "105312 117 17531511106546185541", "107951 10 17822300046018991619", "11552529 35 17487904620964322242", "12788726 201 18264192781295187851", "13135754 10 17097240370167215595", "13402501 40 18342458170406153758", "13583140 156 17845089743813043892", "14251740 79 18270688545298500106", "14659021 117 18050833713581810690", "14790565 3 18195246607748298937", "15042514 8 18190465059649906523", "15463212 79 18041548200588447473", "19958102 18 18262230032432000199", "21065198 57 18411417341220717576", "21133410 171 17187786347027836642", "21133410 52 15750069585701543326", "21133410 58 16897353811856921870", "21279426 13 18267868289494076958", "23559900 14 18341889732065335808", "23728640 28 18334859476112771939", "3298306 158 18119808015138286367", "3383291 50 18261673800404184931", "4015057 19 18058718229992316385", "4073 2 18334858359890461568", "4173938 306 18050248640679206272", "4403749 210 18056463184090359592", "5283173 99 18410570686791173952", "5309563 4 17183068483722846986", "5364581 5 17980185706895289448", "6695519 79 17556869336760384210", "9709674 26 18412548738611540846", "9981440 41 18261115128227199091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48194, 10, -2 }, { 1251, 10, -2 }, { 436, 10, -2 }, { 106, 10, -2 }, { 1435, 10, -2 }, { 216, 10, -2 }, { -2, 10, -1 }, { -479, 10, -2 }, { 201, 10, -2 }, { -365, 10, -2 }, { -16, 10, -2 }, { -3, 10, -2 }, { 66, 10, -2 }, { 213, 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 { 104573, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2641, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 6, 35, 29, 23, 25, 28, 42, 14, 45, 10, 32, 3, 19, 40, 33, 27, 46, 18, 24, 20, 39, 26, 17, 47, 36, 9, 44, 1, 8, 49, 5, 41, 4, 31, 30, 21, 48, 11, 34, 22, 7, 12, 37, 15, 38, 43, 13, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.02", "10 -0.04", "11 0.72", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 0.3", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.06", "37 0.15", "38 0.15", "39 0.15", "4 -0.41", "5 -0.37", "6 -0.51", "7 -0.09", "8 0.23", "9 0.05" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 4 7 8 10 rings", "6 17 19 20 22 23 24 rings", "6 9 12 13 15 16 18 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }