PC-Compounds ::= { { id { id cid 201188 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 10, 45, 19, 48, 6, 13, 15, 8, 10, 17, 6, 7, 9, 11, 8, 25, 10, 26, 27, 14, 12, 28, 29, 19, 20, 30, 31, 13, 32, 33, 34, 35, 16, 18, 16, 36, 37, 38, 39, 18, 21, 22, 40, 41, 42, 43, 44, 23, 46, 24, 47, 24, 49, 50 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 7, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 5, bottom 8, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 4, bottom 7, below 19, 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 }, conformers { { x { { -51, 10, -3 }, { 27, 10, -2 }, { 17325, 10, -4 }, { -6843, 10, -4 }, { 22106, 10, -4 }, { 13541, 10, -4 }, { 15946, 10, -4 }, { -1037, 10, -4 }, { 22856, 10, -4 }, { 809, 10, -4 }, { 36444, 10, -4 }, { 27057, 10, -4 }, { 18054, 10, -4 }, { -10558, 10, -4 }, { 8165, 10, -4 }, { -6888, 10, -4 }, { -20333, 10, -4 }, { -22917, 10, -4 }, { -4587, 10, -4 }, { 44828, 10, -4 }, { -30532, 10, -4 }, { -36012, 10, -4 }, { -43438, 10, -4 }, { -46176, 10, -4 }, { 15067, 10, -4 }, { 17507, 10, -4 }, { 2129, 10, -3 }, { 29227, 10, -4 }, { 12983, 10, -4 }, { 41357, 10, -4 }, { 36093, 10, -4 }, { 26493, 10, -4 }, { 37521, 10, -4 }, { 8142, 10, -4 }, { 22065, 10, -4 }, { 9358, 10, -4 }, { 11359, 10, -4 }, { -12976, 10, -4 }, { -9054, 10, -4 }, { -3499, 10, -4 }, { -15105, 10, -4 }, { 46311, 10, -4 }, { 41293, 10, -4 }, { 54882, 10, -4 }, { -1437, 10, -4 }, { -28616, 10, -4 }, { -38231, 10, -4 }, { 1464, 10, -4 }, { -51424, 10, -4 }, { -56263, 10, -4 } }, y { { -22674, 10, -4 }, { -4164, 10, -3 }, { 21863, 10, -4 }, { -6244, 10, -4 }, { -2939, 10, -4 }, { 7943, 10, -4 }, { -16844, 10, -4 }, { 5755, 10, -4 }, { -387, 10, -4 }, { -18635, 10, -4 }, { -277, 10, -3 }, { 13978, 10, -4 }, { 24101, 10, -4 }, { 15652, 10, -4 }, { 31574, 10, -4 }, { 29979, 10, -4 }, { -4152, 10, -4 }, { 9512, 10, -4 }, { -29882, 10, -4 }, { -13694, 10, -4 }, { -12858, 10, -4 }, { 14423, 10, -4 }, { -7748, 10, -4 }, { 5686, 10, -4 }, { 6958, 10, -4 }, { -18686, 10, -4 }, { -24695, 10, -4 }, { -7493, 10, -4 }, { -1621, 10, -4 }, { 6901, 10, -4 }, { -4287, 10, -4 }, { 15636, 10, -4 }, { 15627, 10, -4 }, { 23759, 10, -4 }, { 34133, 10, -4 }, { 30458, 10, -4 }, { 41838, 10, -4 }, { 34431, 10, -4 }, { 35425, 10, -4 }, { -2746, 10, -3 }, { -3217, 10, -3 }, { -12653, 10, -4 }, { -23783, 10, -4 }, { -13149, 10, -4 }, { -1489, 10, -3 }, { -23325, 10, -4 }, { 2495, 10, -3 }, { -43682, 10, -4 }, { -14386, 10, -4 }, { 9465, 10, -4 } }, z { { 12976, 10, -4 }, { -6822, 10, -4 }, { -3881, 10, -4 }, { -2154, 10, -4 }, { -594, 10, -4 }, { -7518, 10, -4 }, { -3874, 10, -4 }, { -5139, 10, -4 }, { 14625, 10, -4 }, { -666, 10, -4 }, { -6475, 10, -4 }, { 17727, 10, -4 }, { 10645, 10, -4 }, { -503, 10, -3 }, { -10417, 10, -4 }, { -6951, 10, -4 }, { 373, 10, -4 }, { -1767, 10, -4 }, { -9657, 10, -4 }, { -322, 10, -4 }, { 4583, 10, -4 }, { 68, 10, -4 }, { 6272, 10, -4 }, { 3997, 10, -4 }, { -18372, 10, -4 }, { -14601, 10, -4 }, { 1594, 10, -4 }, { 1994, 10, -3 }, { 19148, 10, -4 }, { -4981, 10, -4 }, { -17342, 10, -4 }, { 28554, 10, -4 }, { 14931, 10, -4 }, { 15324, 10, -4 }, { 12533, 10, -4 }, { -21282, 10, -4 }, { -8222, 10, -4 }, { -14898, 10, -4 }, { 232, 10, -3 }, { -20283, 10, -4 }, { -7858, 10, -4 }, { 10441, 10, -4 }, { -2555, 10, -4 }, { -469, 10, -3 }, { 18692, 10, -4 }, { 6663, 10, -4 }, { -1454, 10, -4 }, { 2605, 10, -4 }, { 9484, 10, -4 }, { 5416, 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 "000311E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 711227, 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 { 6135, 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 { "10863032 1 16343124956968941224", "10967382 1 18337114458259521767", "11680986 33 18191875740819195739", "12011746 2 18337390444004271135", "12035758 1 18271799121495578770", "12403259 226 18340200791593591690", "12553582 1 18260824856914703577", "13140716 1 18410296925860329697", "13583140 156 17097466912580475907", "14178342 30 17764577016862936736", "14223421 5 18122342372371009037", "14790565 3 18337968843277582644", "15209289 33 18343303626297157360", "1601671 61 18338242556936522585", "16945 1 18340471275559042532", "17349148 13 18337378418881799685", "17492 54 17897473711875987428", "17492 89 18120096336583530299", "17804303 29 18411140207965066492", "19591789 44 18410857646467229110", "20028762 73 18201720717039221759", "20691752 17 18114169886808774149", "20739085 24 18262822725504061153", "20905425 154 17977666403126422558", "21033648 29 18130211727162072689", "21267235 1 18335715927067208059", "21421861 104 17463133435781273761", "22149856 69 18269573775134718427", "22182313 1 18263342772749516748", "23184049 59 18410005576495251673", "2334 1 18336546143939732333", "23388829 49 17115212128051270022", "23558518 356 17687176904463065528", "23559900 14 18409168822498347989", "2748010 2 18336537278921518165", "3060560 45 18343300331920494359", "335352 9 18335705992844919053", "34934 24 18191303776409863197", "350125 39 18339933700652148977", "465052 167 17968388909079750059", "495365 180 18200573827589721009", "5104073 3 18338527434323865641", "5265222 85 18411986841664170302", "59755656 215 17977669710330465998", "7164475 11 17839453741456154791", "7364860 26 18198063573639376311", "7832392 63 18194404630817202126", "81228 2 17979613947425470286" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47221, 10, -2 }, { 651, 10, -2 }, { 378, 10, -2 }, { 117, 10, -2 }, { 323, 10, -2 }, { 104, 10, -2 }, { 35, 10, -2 }, { 44, 10, -2 }, { 146, 10, -2 }, { -73, 10, -2 }, { -98, 10, -2 }, { -64, 10, -2 }, { -23, 10, -2 }, { 61, 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 { 1047179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2483, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.68", "10 0.54", "13 0.27", "14 -0.18", "15 0.27", "16 0.18", "17 -0.15", "19 0.28", "2 -0.68", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.81", "4 0.05", "45 0.4", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "50 0.15", "6 0.45", "8 -0.33" } }, { 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 { 34, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 20 hydrophobe", "1 3 cation", "1 4 cation", "5 4 8 14 17 18 rings", "6 17 18 21 22 23 24 rings", "6 3 5 6 9 12 13 rings", "6 3 6 8 14 15 16 rings", "6 4 5 6 7 8 10 rings" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }