PC-Compounds ::= { { id { id cid 53223349 }, 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 }, element { f, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 18, 18, 18 }, aid2 { 8, 11, 18, 17, 28, 17, 7, 16, 7, 8, 9, 10, 12, 13, 19, 14, 20, 12, 13, 21, 22, 15, 23, 16, 17, 24, 25, 26, 27 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -9218, 10, -4 }, { -51193, 10, -4 }, { 51312, 10, -4 }, { 54027, 10, -4 }, { 10945, 10, -4 }, { -9729, 10, -4 }, { 4723, 10, -4 }, { -16225, 10, -4 }, { -17168, 10, -4 }, { 11343, 10, -4 }, { -37598, 10, -4 }, { -3016, 10, -3 }, { -31101, 10, -4 }, { 25243, 10, -4 }, { 32002, 10, -4 }, { 24458, 10, -4 }, { 46514, 10, -4 }, { -58174, 10, -4 }, { -12291, 10, -4 }, { 6036, 10, -4 }, { -35162, 10, -4 }, { -36259, 10, -4 }, { 30633, 10, -4 }, { 28913, 10, -4 }, { -68876, 10, -4 }, { -56375, 10, -4 }, { -55911, 10, -4 }, { 61117, 10, -4 } }, y { { 21754, 10, -4 }, { 1213, 10, -4 }, { 8062, 10, -4 }, { -9135, 10, -4 }, { 7664, 10, -4 }, { -663, 10, -4 }, { -1363, 10, -4 }, { 11032, 10, -4 }, { -11727, 10, -4 }, { -10722, 10, -4 }, { 594, 10, -4 }, { 1166, 10, -3 }, { -111, 10, -2 }, { -10824, 10, -4 }, { -1694, 10, -4 }, { 7261, 10, -4 }, { -1551, 10, -4 }, { -10461, 10, -4 }, { -20916, 10, -4 }, { -17803, 10, -4 }, { 20797, 10, -4 }, { -2005, 10, -3 }, { -18075, 10, -4 }, { 14716, 10, -4 }, { -82, 10, -2 }, { -18933, 10, -4 }, { -12875, 10, -4 }, { 8061, 10, -4 } }, z { { 8137, 10, -4 }, { -228, 10, -4 }, { -9197, 10, -4 }, { 5416, 10, -4 }, { -7557, 10, -4 }, { 216, 10, -4 }, { 354, 10, -4 }, { 417, 10, -3 }, { -3887, 10, -4 }, { 8136, 10, -4 }, { -77, 10, -4 }, { 4022, 10, -4 }, { -4032, 10, -4 }, { 7778, 10, -4 }, { -239, 10, -4 }, { -7647, 10, -4 }, { -824, 10, -4 }, { -4541, 10, -4 }, { -7061, 10, -4 }, { 14421, 10, -4 }, { 7111, 10, -4 }, { -7339, 10, -4 }, { 13816, 10, -4 }, { -14157, 10, -4 }, { -4032, 10, -4 }, { 2164, 10, -4 }, { -14982, 10, -4 }, { -9511, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C1FB500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 624452, 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 { 3558, 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 { "10968037 39 18412263960646613647", "11471102 20 17675926499814024638", "12107183 9 17615966608366559810", "12236239 1 18334294262326210167", "13288520 33 18272933812741253951", "13533116 47 18335416842761747802", "13862211 1 18272366503839496319", "14115302 16 18261116321811148167", "14386348 63 16343707637891344367", "15048467 5 17821443552483367605", "17834072 33 18408885156866393582", "17862501 102 18408601436075266400", "187816 3 18334013904352291451", "200 152 18334293171589081255", "20279233 1 16487260984046828031", "20510252 161 17916871205676427841", "20645477 70 16515952671686994882", "21267235 1 18411144640566566195", "2297311 6 17846790593611440396", "23402539 116 18130782352627817597", "23402655 69 18186796946576812997", "23557571 272 17632585924210273888", "23559900 14 18270959158941436888", "26918003 58 17966971629811662579", "29717793 49 18411136909403829350", "34797466 226 17489314130968848188", "3545911 37 18334576845283404162", "4463277 17 18342458149559168777", "474 4 17822581624217179476", "5104073 3 18410858801644458464", "542803 24 18259987067360637476", "7495541 125 17418087762856430346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34057, 10, -2 }, { 1139, 10, -2 }, { 142, 10, -2 }, { 85, 10, -2 }, { 45, 10, -2 }, { 3, 10, -1 }, { 0, 10, 0 }, { -205, 10, -2 }, { -143, 10, -2 }, { -48, 10, -2 }, { 2, 10, -1 }, { 3, 10, -1 }, { 4, 10, -2 }, { -106, 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 { 742186, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1868, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 5, 9, 3, 7, 4, 8, 6, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.19", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.09", "16 0.16", "17 0.63", "18 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.5", "3 -0.65", "4 -0.57", "5 -0.62", "7 0.31", "8 0.19", "9 -0.15" } }, { 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 { 3, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 17 anion", "6 5 7 10 14 15 16 rings", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 18, 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 1 } } }