PC-Compounds ::= { { id { id cid 54679388 }, 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 }, element { s, o, o, o, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 19, 19, 19, 19, 20, 20, 20, 23, 23, 23 }, aid2 { 21, 22, 15, 33, 17, 18, 14, 17, 32, 18, 21, 34, 8, 21, 22, 10, 11, 24, 25, 12, 26, 27, 13, 28, 29, 14, 30, 31, 14, 15, 16, 17, 18, 20, 22, 35, 36, 23, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, 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, 40, 41 }, conformers { { x { { 33909, 10, -4 }, { -18254, 10, -4 }, { -9671, 10, -4 }, { 1701, 10, -4 }, { -30169, 10, -4 }, { 10174, 10, -4 }, { 30921, 10, -4 }, { 44582, 10, -4 }, { -59821, 10, -4 }, { -60691, 10, -4 }, { -45309, 10, -4 }, { -52547, 10, -4 }, { -35479, 10, -4 }, { -39035, 10, -4 }, { -21911, 10, -4 }, { -13195, 10, -4 }, { -17356, 10, -4 }, { 317, 10, -4 }, { 61136, 10, -4 }, { 67409, 10, -4 }, { 24201, 10, -4 }, { 47498, 10, -4 }, { 81592, 10, -4 }, { -64062, 10, -4 }, { -65827, 10, -4 }, { -56933, 10, -4 }, { -71139, 10, -4 }, { -45044, 10, -4 }, { -42303, 10, -4 }, { -5143, 10, -3 }, { -58117, 10, -4 }, { -33342, 10, -4 }, { -24569, 10, -4 }, { 7398, 10, -4 }, { 67456, 10, -4 }, { 61264, 10, -4 }, { 61224, 10, -4 }, { 67509, 10, -4 }, { 85696, 10, -4 }, { 81798, 10, -4 }, { 88122, 10, -4 } }, y { { -9671, 10, -4 }, { 22359, 10, -4 }, { -23441, 10, -4 }, { 11639, 10, -4 }, { -17243, 10, -4 }, { -2338, 10, -4 }, { 6659, 10, -4 }, { 5592, 10, -4 }, { 11412, 10, -4 }, { -2072, 10, -4 }, { 16216, 10, -4 }, { -12575, 10, -4 }, { 543, 10, -3 }, { -7583, 10, -4 }, { 9028, 10, -4 }, { -304, 10, -4 }, { -14665, 10, -4 }, { 3734, 10, -4 }, { -5923, 10, -4 }, { 5227, 10, -4 }, { -786, 10, -4 }, { -2612, 10, -4 }, { 1917, 10, -4 }, { 10578, 10, -4 }, { 18844, 10, -4 }, { -113, 10, -3 }, { -5301, 10, -4 }, { 24474, 10, -4 }, { 20261, 10, -4 }, { -21377, 10, -4 }, { -15796, 10, -4 }, { -26896, 10, -4 }, { 27254, 10, -4 }, { -868, 10, -3 }, { -7591, 10, -4 }, { -15337, 10, -4 }, { 6957, 10, -4 }, { 14633, 10, -4 }, { 10052, 10, -4 }, { -7239, 10, -4 }, { 5, 10, -2 } }, z { { -7492, 10, -4 }, { 829, 10, -4 }, { 9888, 10, -4 }, { 19268, 10, -4 }, { 1578, 10, -4 }, { 2313, 10, -4 }, { 12029, 10, -4 }, { 10106, 10, -4 }, { -7539, 10, -4 }, { -14534, 10, -4 }, { -6628, 10, -4 }, { -6999, 10, -4 }, { -2655, 10, -4 }, { -2623, 10, -4 }, { 1522, 10, -4 }, { 5788, 10, -4 }, { 6021, 10, -4 }, { 9961, 10, -4 }, { -4346, 10, -4 }, { -12934, 10, -4 }, { 3511, 10, -4 }, { 238, 10, -4 }, { -17302, 10, -4 }, { 2551, 10, -4 }, { -12904, 10, -4 }, { -24802, 10, -4 }, { -15241, 10, -4 }, { 588, 10, -4 }, { -16378, 10, -4 }, { -13448, 10, -4 }, { 1892, 10, -4 }, { 1491, 10, -4 }, { -4664, 10, -4 }, { -5143, 10, -4 }, { 4472, 10, -4 }, { -998, 10, -3 }, { -21826, 10, -4 }, { -7288, 10, -4 }, { -23365, 10, -4 }, { -23297, 10, -4 }, { -8633, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342575C00000001" }, { 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 { 371329, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50767, 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 { "10 15 7997963566825860502", "10299344 5 12463570686727171324", "10366900 7 17988648484769179098", "11315181 36 18202571691740783648", "11719270 70 18272647910535067406", "12011746 2 18202566185487351486", "12166972 35 15051730898358106938", "12236239 1 16950276304207987899", "12670543 26 18341890770919517203", "12954195 1 18059855018084119417", "13288520 33 17132113546379713797", "13533116 47 18337101255757537498", "13668630 136 16486972903621334982", "14251764 18 10375865273931381134", "14931854 50 18343028761892826622", "15183329 4 18335138666119148266", "15188451 53 13038904417646664256", "15348495 7 10665525036442085956", "15575132 122 17241035514523411013", "15716309 27 13110962028748384534", "17870717 6 18272656748463971070", "1813 80 14333133008844867248", "18335252 98 17748837323428547427", "19784866 240 15913328008980936089", "200 152 16630524029146838027", "2026 5 16270822022521915990", "20871999 31 18411699863647033961", "21150785 3 17530965808491904559", "21267235 1 17060624408121423414", "21637258 2 14836115559500849263", "22122407 14 15140970500173113885", "2215653 11 18131345315049337600", "22224240 67 12468639422061428777", "2297311 6 18343867722901631033", "23035841 295 13614521865779560660", "23198884 109 17894912918839618342", "23402539 116 18409157810296717869", "23559900 14 18342170107255852360", "2838139 119 16225764116781074983", "300161 21 16805323310458681594", "3004659 81 18342735226394344928", "335352 9 18410287013840571965", "5283173 99 18270957951544203201", "542803 24 17240198828960438632", "59755656 215 17917994962647979438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43965, 10, -2 }, { 1851, 10, -2 }, { 166, 10, -2 }, { 135, 10, -2 }, { 2408, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -203, 10, -2 }, { 1201, 10, -2 }, { -203, 10, -2 }, { -17, 10, -2 }, { 96, 10, -2 }, { -18, 10, -2 }, { 19, 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 { 920885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2501, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 24, 14, 5, 19, 18, 25, 32, 23, 31, 20, 16, 12, 30, 22, 17, 15, 8, 26, 4, 21, 2, 29, 9, 13, 27, 3, 28, 7, 6, 10, 11 } } } } }, 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 { "22", "1 -0.08", "11 0.14", "12 0.14", "13 -0.14", "14 -0.03", "15 0.08", "16 0.03", "17 0.62", "18 0.62", "19 0.18", "2 -0.53", "21 0.44", "22 0.2", "3 -0.57", "32 0.37", "33 0.45", "34 0.37", "4 -0.57", "5 -0.54", "6 -0.49", "7 -0.34", "8 -0.34" } }, { 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 { 58, 10, -1 } }, { 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 { "10", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 8 acceptor", "5 1 7 8 21 22 rings", "6 5 13 14 15 16 17 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 67 } } }