PC-Compounds ::= { { id { id cid 70553617 }, 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, 42, 43 }, element { o, o, o, o, n, n, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 26, 26, 26 }, aid2 { 11, 39, 12, 14, 25, 12, 13, 19, 10, 14, 27, 22, 25, 40, 11, 12, 14, 10, 11, 15, 16, 17, 18, 20, 28, 21, 29, 23, 30, 24, 31, 32, 33, 34, 21, 35, 36, 23, 24, 37, 38, 26, 41, 42, 43 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, 42, 43 }, conformers { { x { { 20975, 10, -4 }, { 987, 10, -4 }, { 19037, 10, -4 }, { -68222, 10, -4 }, { -4355, 10, -4 }, { 38988, 10, -4 }, { -60035, 10, -4 }, { 18794, 10, -4 }, { 40442, 10, -4 }, { 46609, 10, -4 }, { 25982, 10, -4 }, { 4338, 10, -4 }, { -18707, 10, -4 }, { 25489, 10, -4 }, { 48338, 10, -4 }, { 60278, 10, -4 }, { -26991, 10, -4 }, { -24196, 10, -4 }, { 788, 10, -4 }, { 62005, 10, -4 }, { 67966, 10, -4 }, { -46256, 10, -4 }, { -40766, 10, -4 }, { -37971, 10, -4 }, { -6986, 10, -3 }, { -83658, 10, -4 }, { 43717, 10, -4 }, { 4424, 10, -3 }, { 65004, 10, -4 }, { -2298, 10, -3 }, { -18376, 10, -4 }, { 2312, 10, -4 }, { -635, 10, -3 }, { 10235, 10, -4 }, { 67998, 10, -4 }, { 78587, 10, -4 }, { -46529, 10, -4 }, { -42139, 10, -4 }, { 24531, 10, -4 }, { -63256, 10, -4 }, { -91024, 10, -4 }, { -86105, 10, -4 }, { -8404, 10, -3 } }, y { { -18114, 10, -4 }, { 9194, 10, -4 }, { 26919, 10, -4 }, { -15023, 10, -4 }, { 1199, 10, -4 }, { 1578, 10, -3 }, { 2367, 10, -4 }, { 4657, 10, -4 }, { -6945, 10, -4 }, { 4326, 10, -4 }, { -6464, 10, -4 }, { 5253, 10, -4 }, { 15, 10, -2 }, { 16724, 10, -4 }, { -18264, 10, -4 }, { 4397, 10, -4 }, { -7611, 10, -4 }, { 10894, 10, -4 }, { -3341, 10, -4 }, { -18238, 10, -4 }, { -6921, 10, -4 }, { 2069, 10, -4 }, { -7326, 10, -4 }, { 11178, 10, -4 }, { -5887, 10, -4 }, { -2323, 10, -4 }, { 23825, 10, -4 }, { -27298, 10, -4 }, { 1319, 10, -3 }, { -15146, 10, -4 }, { 18703, 10, -4 }, { -14166, 10, -4 }, { -894, 10, -4 }, { 1466, 10, -4 }, { -27062, 10, -4 }, { -6922, 10, -4 }, { -14715, 10, -4 }, { 1866, 10, -3 }, { -25653, 10, -4 }, { 9507, 10, -4 }, { -9136, 10, -4 }, { 7918, 10, -4 }, { -3179, 10, -4 } }, z { { -10928, 10, -4 }, { -16959, 10, -4 }, { 5484, 10, -4 }, { 9405, 10, -4 }, { 4538, 10, -4 }, { 5595, 10, -4 }, { -4249, 10, -4 }, { -2888, 10, -4 }, { -2587, 10, -4 }, { 2946, 10, -4 }, { -5505, 10, -4 }, { -5762, 10, -4 }, { 2267, 10, -4 }, { 3056, 10, -4 }, { -5124, 10, -4 }, { 5902, 10, -4 }, { 8819, 10, -4 }, { -6461, 10, -4 }, { 17566, 10, -4 }, { -2189, 10, -4 }, { 3318, 10, -4 }, { -2084, 10, -4 }, { 6643, 10, -4 }, { -8637, 10, -4 }, { 1385, 10, -4 }, { -3551, 10, -4 }, { 9616, 10, -4 }, { -9556, 10, -4 }, { 10199, 10, -4 }, { 1554, 10, -3 }, { -11227, 10, -4 }, { 17098, 10, -4 }, { 25495, 10, -4 }, { 20168, 10, -4 }, { -4245, 10, -4 }, { 5582, 10, -4 }, { 12035, 10, -4 }, { -15334, 10, -4 }, { -5937, 10, -4 }, { -1075, 10, -3 }, { 796, 10, -4 }, { -598, 10, -4 }, { -14448, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434901100000001" }, { 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 { 1014316, 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 { 45697, 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 18338507630504047928", "10299344 5 17632856439079187847", "10411042 1 18127414450529752838", "106641 1 15339112455406220519", "10670039 82 16660639614383092757", "11719270 70 18202282489759828654", "11796584 16 17458069274645592138", "11828532 37 17750527337462162859", "12166972 35 18113902675725201461", "12236239 1 16917344831945609212", "12516196 113 18342737399457944408", "12616971 3 17346590898295379045", "12741549 16 18334002888194726604", "13402501 40 18334577932026194114", "13533116 47 18060137639716409914", "13617811 41 16298386842267722062", "13685833 64 18410293596885966350", "13782708 43 18334856138854559115", "13885169 127 18410855418202265005", "14170010 4 18342173384437146784", "14251764 18 18342461438987198225", "14251764 46 18412544310088808491", "14294032 229 16154537659683016117", "14341114 176 18413671322508394188", "15183329 4 15791453712025953902", "15419008 47 18114174233870449885", "15439362 3 12614195034652458462", "15475509 35 17677594420741793842", "19377110 9 16630536115575355003", "200 152 17917707972616515136", "21130935 74 18343023250674475259", "21150785 3 16008751311835985326", "21267235 1 18202005391944869620", "21623969 137 18202286883284317782", "21781051 124 16298966332931387627", "221357 26 18335700533245315568", "22224240 67 17489583472114380102", "23559900 14 18187927330271633641", "23569943 247 17679860406094759178", "3004659 81 16732987539451405981", "3411729 13 17096657698346917956", "4073 2 18188212125152582523", "4340502 62 17917711313985098686", "465052 167 18343302540314224334", "5104073 3 18129658583256973232", "5758199 1 12679466387489135959", "58260988 393 15913332343193938130", "59755656 215 17748824103276545595", "59755656 520 14707208851274439987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49665, 10, -2 }, { 1987, 10, -2 }, { 173, 10, -2 }, { 108, 10, -2 }, { 2088, 10, -2 }, { 3, 10, -1 }, { -6, 10, -2 }, { -733, 10, -2 }, { -49, 10, -2 }, { -178, 10, -2 }, { 1, 10, -2 }, { 14, 10, -2 }, { -3, 10, -2 }, { 148, 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 { 1081522, 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 { 269, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 6, 12, 18, 16, 22, 19, 11, 13, 3, 9, 24, 15, 5, 7, 21, 23, 20, 17, 4, 14, 2, 8 } } } } }, 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 { "37", "1 -0.53", "10 0.12", "11 0.05", "12 0.62", "13 0.12", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 0.57", "26 0.06", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.57", "40 0.37", "5 -0.48", "6 -0.55", "7 -0.55", "8 0.03", "9 0.03" } }, { 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 { 5, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "6 13 17 18 22 23 24 rings", "6 6 8 9 10 11 14 rings", "6 9 10 15 16 20 21 rings" } } }, count { heavy-atom 26, 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 63 } } }