PC-Compounds ::= { { id { id cid 56973481 }, 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 }, element { s, s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 8, 17, 17, 22, 13, 23, 12, 14, 9, 24, 12, 13, 11, 12, 15, 14, 16, 14, 18, 25, 19, 26, 20, 19, 27, 28, 21, 29, 22, 30, 31, 32, 33, 34 }, order { double, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, 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, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -19323, 10, -4 }, { -43811, 10, -4 }, { -2492, 10, -4 }, { 7884, 10, -4 }, { -20409, 10, -4 }, { -14197, 10, -4 }, { 24315, 10, -4 }, { -10995, 10, -4 }, { 2647, 10, -4 }, { 25993, 10, -4 }, { 3024, 10, -3 }, { 1181, 10, -3 }, { 6416, 10, -4 }, { 20657, 10, -4 }, { 35213, 10, -4 }, { 43727, 10, -4 }, { -35428, 10, -4 }, { 4864, 10, -3 }, { 52887, 10, -4 }, { -42817, 10, -4 }, { -5553, 10, -3 }, { -57371, 10, -4 }, { -8056, 10, -4 }, { -16049, 10, -4 }, { 32142, 10, -4 }, { 47294, 10, -4 }, { 55797, 10, -4 }, { 63348, 10, -4 }, { -39298, 10, -4 }, { -62945, 10, -4 }, { -66031, 10, -4 }, { -14929, 10, -4 }, { -314, 10, -4 }, { -13781, 10, -4 } }, y { { -11186, 10, -4 }, { -7705, 10, -4 }, { 23565, 10, -4 }, { -22677, 10, -4 }, { -25015, 10, -4 }, { -7975, 10, -4 }, { 28189, 10, -4 }, { -2264, 10, -4 }, { 343, 10, -4 }, { -7914, 10, -4 }, { 5379, 10, -4 }, { -11104, 10, -4 }, { 13136, 10, -4 }, { 16511, 10, -4 }, { -18321, 10, -4 }, { 8241, 10, -4 }, { -3988, 10, -4 }, { -15411, 10, -4 }, { -2162, 10, -4 }, { 4137, 10, -4 }, { 7351, 10, -4 }, { 1562, 10, -4 }, { 27307, 10, -4 }, { 5932, 10, -4 }, { -28728, 10, -4 }, { 18483, 10, -4 }, { -23485, 10, -4 }, { 72, 10, -4 }, { 7633, 10, -4 }, { 13594, 10, -4 }, { 2333, 10, -4 }, { 35643, 10, -4 }, { 30755, 10, -4 }, { 1919, 10, -3 } }, z { { 3951, 10, -4 }, { -11799, 10, -4 }, { -6121, 10, -4 }, { -4447, 10, -4 }, { -298, 10, -4 }, { 17137, 10, -4 }, { -1315, 10, -4 }, { -7746, 10, -4 }, { -5279, 10, -4 }, { -1131, 10, -4 }, { -323, 10, -4 }, { -3689, 10, -4 }, { -4564, 10, -4 }, { -2004, 10, -4 }, { 485, 10, -4 }, { 2107, 10, -4 }, { 2663, 10, -4 }, { 2906, 10, -4 }, { 3714, 10, -4 }, { 10979, 10, -4 }, { 5405, 10, -4 }, { -6959, 10, -4 }, { 6328, 10, -4 }, { -11397, 10, -4 }, { -103, 10, -4 }, { 2783, 10, -4 }, { 4161, 10, -4 }, { 5599, 10, -4 }, { 20599, 10, -4 }, { 10217, 10, -4 }, { -13381, 10, -4 }, { 4592, 10, -4 }, { 13272, 10, -4 }, { 10894, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036558A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 62947, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4572, 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 { "10688039 33 18040434352159754333", "10906281 52 18337973219510873878", "11089746 13 17775281690319751304", "11545043 162 17023193747020708513", "11578080 2 17344608564592389744", "11646440 116 18340779186745184873", "11796584 16 16660364770561645618", "12011746 2 18410017624221330422", "12166972 35 18271242824441204337", "12236239 1 17775281673108383087", "12633257 1 18335699459650950719", "12760667 363 18335697179318943138", "12788726 201 18260825952136925232", "13140716 1 18337955704808632354", "13402501 40 18260824861415464589", "13533116 47 17775286011147132286", "13675066 3 17749394801508886219", "13782708 43 17241342373168180939", "14178342 30 17549529061188588640", "14790565 3 17470736967074130892", "15196674 1 18337673125967167903", "15238133 3 18262249845300798221", "1601671 61 18410014359945874284", "16945 1 18339637954005477108", "17349148 13 18060425728768708859", "17980427 23 17346325899208796281", "1813 80 17312824879121136244", "19141452 34 18410291436565272655", "192875 21 18131073748815627217", "19489759 90 16917350325129743971", "200 152 18201997729359326943", "20028762 73 18202558462709496590", "20511986 3 18059840758544354163", "21033648 144 18265321975288660525", "21033648 29 17531511153659262165", "21033650 10 16557374611688826561", "21267235 1 18410300181023481870", "21279426 13 18044932376977044623", "21298829 104 18200595770989385441", "21421861 104 17968367941075953962", "21641784 216 17968957287803710772", "23184049 59 18410296921180195071", "23402539 116 18271802406950075487", "23559900 14 18410572924690161688", "335352 9 18410292523692879454", "345986 75 18191289499263403785", "34797466 226 15769778004404999721", "34934 24 18409726304979331466", "350125 39 18411138035424167476", "351380 180 18409729556385320329", "4017518 198 17346885542291063022", "4325135 7 8935002568308548105", "474 4 18411419535911803299", "5104073 3 18337111279994454707", "5283173 99 18042958788171270557", "57724786 102 17895203241881989157", "59755656 215 18340493257919549710", "6328613 192 18336272344344029228", "67856867 119 18130500946333913577", "9971528 1 18201444640503332350", "9981440 41 17259329498329884649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4467, 10, -1 }, { 1155, 10, -2 }, { 253, 10, -2 }, { 98, 10, -2 }, { 547, 10, -2 }, { 99, 10, -2 }, { -13, 10, -2 }, { -147, 10, -2 }, { -7, 10, -1 }, { -122, 10, -2 }, { 3, 10, -2 }, { 89, 10, -2 }, { -5, 10, -2 }, { -46, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 95428, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 42, 22, 33, 41, 11, 45, 44, 30, 43, 34, 21, 46, 16, 31, 25, 27, 37, 26, 20, 17, 19, 38, 10, 28, 12, 40, 18, 39, 15, 29, 6, 36, 35, 13, 9, 7, 23, 14, 24, 2, 8, 5, 32, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 1.5", "10 0.09", "11 0.09", "12 0.47", "13 0.09", "14 0.47", "15 -0.15", "16 -0.15", "17 -0.02", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.11", "23 0.28", "24 0.42", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.57", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.75", "9 0.21" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 2 17 20 21 22 rings", "6 10 11 15 16 18 19 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 23, 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 3 } } }