PC-Compounds ::= { { id { id cid 4878080 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 11, 16, 21, 10, 10, 17, 18, 11, 12, 22, 7, 9, 23, 11, 9, 10, 13, 14, 15, 24, 25, 26, 16, 27, 19, 28, 20, 29, 30, 31, 32, 33, 34, 20, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 15115, 10, -4 }, { -58209, 10, -4 }, { 44836, 10, -4 }, { 48834, 10, -4 }, { -1072, 10, -3 }, { 12658, 10, -4 }, { 966, 10, -4 }, { 27823, 10, -4 }, { 25419, 10, -4 }, { 41156, 10, -4 }, { 866, 10, -4 }, { -23633, 10, -4 }, { 36171, 10, -4 }, { -3467, 10, -3 }, { -25801, 10, -4 }, { -47583, 10, -4 }, { 62166, 10, -4 }, { 44063, 10, -4 }, { -38715, 10, -4 }, { -49606, 10, -4 }, { -71136, 10, -4 }, { -1018, 10, -3 }, { 12021, 10, -4 }, { 46205, 10, -4 }, { 34281, 10, -4 }, { 36253, 10, -4 }, { -33189, 10, -4 }, { -17805, 10, -4 }, { 62204, 10, -4 }, { 64942, 10, -4 }, { 69386, 10, -4 }, { 34395, 10, -4 }, { 43337, 10, -4 }, { 51419, 10, -4 }, { -40302, 10, -4 }, { -59361, 10, -4 }, { -73705, 10, -4 }, { -72062, 10, -4 }, { -78391, 10, -4 } }, y { { -11476, 10, -4 }, { -12869, 10, -4 }, { -9952, 10, -4 }, { -7453, 10, -4 }, { -8115, 10, -4 }, { 1825, 10, -3 }, { 11827, 10, -4 }, { -184, 10, -4 }, { 12993, 10, -4 }, { -6205, 10, -4 }, { -1101, 10, -4 }, { -2903, 10, -4 }, { 2336, 10, -3 }, { -10557, 10, -4 }, { 10082, 10, -4 }, { -5344, 10, -4 }, { -13425, 10, -4 }, { -2881, 10, -4 }, { 15295, 10, -4 }, { 7582, 10, -4 }, { -6922, 10, -4 }, { -18254, 10, -4 }, { 2834, 10, -3 }, { 1907, 10, -3 }, { 28849, 10, -4 }, { 30519, 10, -4 }, { -20646, 10, -4 }, { 16289, 10, -4 }, { -22071, 10, -4 }, { -16663, 10, -4 }, { -5993, 10, -4 }, { 2132, 10, -4 }, { -1156, 10, -3 }, { 4109, 10, -4 }, { 25306, 10, -4 }, { 12236, 10, -4 }, { -4711, 10, -4 }, { 1874, 10, -4 }, { -14297, 10, -4 } }, z { { 872, 10, -4 }, { 4874, 10, -4 }, { 16206, 10, -4 }, { -6598, 10, -4 }, { -1565, 10, -4 }, { 4045, 10, -4 }, { 2024, 10, -4 }, { 374, 10, -3 }, { 4907, 10, -4 }, { 5016, 10, -4 }, { 514, 10, -4 }, { -2356, 10, -4 }, { 7099, 10, -4 }, { 1692, 10, -4 }, { -72, 10, -2 }, { 913, 10, -4 }, { -6511, 10, -4 }, { -19585, 10, -4 }, { -7979, 10, -4 }, { -3922, 10, -4 }, { 3813, 10, -4 }, { -13, 10, -2 }, { 5062, 10, -4 }, { 7824, 10, -4 }, { 16389, 10, -4 }, { -1192, 10, -4 }, { 5487, 10, -4 }, { -11102, 10, -4 }, { -13208, 10, -4 }, { 3551, 10, -4 }, { -10008, 10, -4 }, { -19416, 10, -4 }, { -26215, 10, -4 }, { -23691, 10, -4 }, { -11884, 10, -4 }, { -4826, 10, -4 }, { -6602, 10, -4 }, { 10274, 10, -4 }, { 7398, 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 "004A6F0000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 829386, 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 { 35521, 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 { "10366900 7 17675925404539452761", "10595046 47 17458065937091642052", "10912923 1 17022901211891416945", "11128504 68 16153430549413742124", "11524674 6 17561083623027806471", "117890 112 10519990361442896843", "12166972 35 18408889555187724265", "12236239 1 16225765199360772151", "12403259 415 18334568049617728045", "12507560 40 18408878564498016357", "12596602 18 15554438630894354623", "12616971 3 17775277292231087821", "13081056 2 18410570712750569841", "13288520 33 18334577937006645423", "13533116 47 15626230087367967918", "13675066 3 17774993600845517344", "13685833 64 18272373066148363854", "1420 363 18334013908879386667", "14341114 176 18409450327824438977", "14350574 20 18410013234237129172", "14528608 73 12973603348104370347", "14617045 38 18261116266214411467", "15196674 1 18409724080270778665", "15788980 27 17346594171081245461", "17834072 33 17022905657251140183", "17844677 252 18411422812703175633", "19433438 28 18334288773685209401", "20645477 70 18201440298428370492", "21150785 3 17167869676962210486", "21267235 1 18411423903729909091", "21682296 61 18202008676988806895", "221357 26 18411136935247615597", "2297311 6 18333454231633003325", "23522609 53 18043560272666470469", "23559900 14 18410848893144720145", "239999 70 18342457054463626066", "3004659 81 18041279864597430338", "3411729 13 18268140045820380464", "345986 75 15697160600441588358", "3545911 37 18334856104737147319", "4214541 1 18335978697424486297", "465052 167 18343304751948192102", "5104073 3 18410004438566594673", "542803 24 16153426134313936263", "59755656 215 18335137575371996119", "67856867 119 11815312932308943186", "7495541 125 18187080654947118768", "8863177 126 18262524822087344947", "90127 26 18261395567700144209", "9971528 1 17489581256406776624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40436, 10, -2 }, { 1591, 10, -2 }, { 178, 10, -2 }, { 108, 10, -2 }, { 991, 10, -2 }, { 86, 10, -2 }, { 23, 10, -2 }, { -537, 10, -2 }, { 55, 10, -2 }, { -9, 10, -1 }, { -22, 10, -2 }, { -132, 10, -2 }, { -5, 10, -2 }, { 124, 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 { 832779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 24, 44, 37, 8, 45, 5, 15, 32, 25, 38, 42, 21, 35, 13, 6, 29, 27, 41, 28, 4, 31, 22, 17, 43, 33, 23, 9, 1, 18, 19, 40, 36, 3, 39, 30, 34, 20, 26, 7, 16, 14, 11, 12, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.24", "10 0.62", "11 0.64", "12 0.1", "13 0.14", "14 -0.15", "15 -0.15", "16 0.08", "17 0.3", "18 0.3", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.4", "23 0.4", "27 0.15", "28 0.15", "3 -0.57", "35 0.15", "36 0.15", "4 -0.66", "5 -0.55", "6 -0.46", "7 -0.49", "8 0.12", "9 -0.04" } }, { 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 { 54, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "3 5 7 11 cation", "6 1 6 7 8 9 11 rings", "6 12 14 15 16 19 20 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 4 } } }