PC-Compounds ::= { { id { id cid 70685922 }, 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 { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 9, 4, 10, 23, 5, 8, 9, 11, 7, 8, 13, 9, 14, 12, 24, 25, 15, 16, 19, 26, 27, 17, 28, 18, 29, 20, 30, 21, 31, 18, 32, 33, 34, 35, 36, 22, 37, 22, 38, 39 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 { { -15027, 10, -4 }, { -6755, 10, -4 }, { 10661, 10, -4 }, { 818, 10, -4 }, { 2737, 10, -4 }, { -24417, 10, -4 }, { -22301, 10, -4 }, { -13048, 10, -4 }, { -8654, 10, -4 }, { 9534, 10, -4 }, { 16312, 10, -4 }, { 23234, 10, -4 }, { -37467, 10, -4 }, { -33208, 10, -4 }, { 2217, 10, -3 }, { 23414, 10, -4 }, { -48317, 10, -4 }, { -46189, 10, -4 }, { 32764, 10, -4 }, { 35131, 10, -4 }, { 36374, 10, -4 }, { 42233, 10, -4 }, { 19956, 10, -4 }, { 4949, 10, -4 }, { 3699, 10, -4 }, { 21981, 10, -4 }, { 27778, 10, -4 }, { -39396, 10, -4 }, { -31804, 10, -4 }, { 16763, 10, -4 }, { 18989, 10, -4 }, { -58426, 10, -4 }, { -54638, 10, -4 }, { 28397, 10, -4 }, { 42081, 10, -4 }, { 35364, 10, -4 }, { 39693, 10, -4 }, { 41907, 10, -4 }, { 52324, 10, -4 } }, y { { 25647, 10, -4 }, { -26576, 10, -4 }, { 17409, 10, -4 }, { 8069, 10, -4 }, { -5143, 10, -4 }, { 4531, 10, -4 }, { -9085, 10, -4 }, { 13665, 10, -4 }, { -14569, 10, -4 }, { 31033, 10, -4 }, { -10543, 10, -4 }, { 37717, 10, -4 }, { 9626, 10, -4 }, { -17655, 10, -4 }, { -14904, 10, -4 }, { -11339, 10, -4 }, { 1075, 10, -4 }, { -12551, 10, -4 }, { 31004, 10, -4 }, { -2006, 10, -3 }, { -16494, 10, -4 }, { -20856, 10, -4 }, { 13836, 10, -4 }, { 31694, 10, -4 }, { 36964, 10, -4 }, { 48216, 10, -4 }, { 37662, 10, -4 }, { 20216, 10, -4 }, { -2832, 10, -3 }, { -14353, 10, -4 }, { -7978, 10, -4 }, { 5047, 10, -4 }, { -19205, 10, -4 }, { 30542, 10, -4 }, { 36719, 10, -4 }, { 20842, 10, -4 }, { -23456, 10, -4 }, { -1711, 10, -3 }, { -24869, 10, -4 } }, z { { -4703, 10, -4 }, { 2722, 10, -4 }, { -4667, 10, -4 }, { -2778, 10, -4 }, { -907, 10, -4 }, { -864, 10, -4 }, { 1084, 10, -4 }, { -2922, 10, -4 }, { 1095, 10, -4 }, { -246, 10, -4 }, { -808, 10, -4 }, { 198, 10, -4 }, { -868, 10, -4 }, { 304, 10, -3 }, { -12693, 10, -4 }, { 11169, 10, -4 }, { 1081, 10, -4 }, { 3033, 10, -4 }, { 9991, 10, -4 }, { -12599, 10, -4 }, { 11263, 10, -4 }, { -62, 10, -3 }, { -6607, 10, -4 }, { 9698, 10, -4 }, { -7367, 10, -4 }, { 3096, 10, -4 }, { -9785, 10, -4 }, { -2365, 10, -4 }, { 4582, 10, -4 }, { -22111, 10, -4 }, { 20516, 10, -4 }, { 1076, 10, -4 }, { 455, 10, -3 }, { 20019, 10, -4 }, { 10636, 10, -4 }, { 6892, 10, -4 }, { -21852, 10, -4 }, { 20589, 10, -4 }, { -546, 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 "043694E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692586, 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 { 40617, 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 { "10967382 1 18265335195224396773", "1100329 8 18124602981205654641", "11680986 33 18262525921635349907", "12236239 1 17386295264228985926", "12422481 6 18194653039173569760", "12553582 1 18263929843518366219", "12592029 89 18120937462614451056", "12741549 16 17344894236226915698", "12788726 201 18046074752879971162", "12839892 36 17834945743649800136", "13140716 1 18408891741662993321", "138480 1 18410576184359725788", "14787075 74 18113340804219345874", "14790565 3 17330563042267082220", "14955137 171 17978261307899900161", "15006816 218 18266740383959326144", "15042514 8 17976255734124278890", "15420108 30 17985539207250282582", "15475509 35 17167861972128395163", "15475509 8 17698189277914295701", "15536298 74 18411420652381624217", "16945 1 18264488386940752479", "17492 89 18267867362251652487", "17804303 29 18335424530573592871", "1813 80 18271532983330006542", "20028762 73 16828980689740918711", "20510252 161 18051130289979538322", "20600515 1 18124021335470207096", "20691752 17 17458058300629291961", "20739085 24 18190486959624884241", "20905425 154 18410863170212130788", "21029758 11 18339079276832501717", "21033648 29 17416667069269113283", "21267235 1 18335994086508897595", "22182313 1 18041263453221320829", "2297311 6 18196098746687776862", "2334 1 18264211477551077311", "23352939 185 18200888305189716048", "23366157 5 18114464577521485892", "23402539 116 18268421352412300911", "23419403 2 18042380535164386748", "23557571 272 18126287437577514726", "23559900 14 18413669106130884306", "2748010 2 18334296517658735901", "335352 9 18336829676706600125", "3411729 13 18337105795390081312", "350125 39 18408890611902601485", "352729 6 16965751651459791693", "3886686 26 16460489744855104138", "43471831 8 17904761429262976304", "5104073 3 18337403733672452131", "58807428 26 17906442578500404864", "59755656 215 18264771132922250148", "6138700 20 18338525252755246516", "621550 5 17415569718642746302", "7364860 26 18341054124322883860", "77492 1 17241901882446914110", "81228 2 17911251520063163152", "8863177 126 17751102382307604579", "9709674 26 18264210377897434067", "9841814 1 18334294262394866778", "9981440 41 17762334017157894049" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43603, 10, -2 }, { 813, 10, -2 }, { 404, 10, -2 }, { 96, 10, -2 }, { 451, 10, -2 }, { 398, 10, -2 }, { 1, 10, -2 }, { -313, 10, -2 }, { -85, 10, -2 }, { -424, 10, -2 }, { -15, 10, -2 }, { -87, 10, -2 }, { -27, 10, -2 }, { 91, 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 { 956043, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 235, 10, 0 } } } } }, 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, 3, 9, 13, 14, 7, 6, 4, 11, 12, 8, 5, 15, 16, 10, 17, 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 { "30", "1 -0.57", "10 0.37", "11 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.4", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.11", "5 -0.01", "6 0.09", "7 0.09", "8 0.47", "9 0.47" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 11 15 16 20 21 22 rings", "6 4 5 6 7 8 9 rings", "6 6 7 13 14 17 18 rings" } } }, count { heavy-atom 22, 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 } } }