PC-Compounds ::= { { id { id cid 53299652 }, 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, 44 }, element { o, n, n, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 16, 3, 8, 14, 5, 36, 5, 14, 15, 17, 16, 18, 9, 10, 25, 11, 26, 27, 12, 28, 29, 13, 30, 31, 13, 32, 33, 34, 35, 15, 16, 18, 19, 22, 20, 37, 21, 23, 22, 24, 38, 39, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 2, lbottom 4, right 15, rtop 6, rbottom 16, parity same, type planar } }, 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, 44 }, conformers { { x { { -3584, 10, -4 }, { 24257, 10, -4 }, { 35385, 10, -4 }, { 19249, 10, -4 }, { 31977, 10, -4 }, { -3794, 10, -4 }, { -21395, 10, -4 }, { 2505, 10, -3 }, { 35947, 10, -4 }, { 27834, 10, -4 }, { 37819, 10, -4 }, { 29732, 10, -4 }, { 40555, 10, -4 }, { 14091, 10, -4 }, { 982, 10, -4 }, { -8017, 10, -4 }, { -1652, 10, -3 }, { -25819, 10, -4 }, { -22381, 10, -4 }, { -35623, 10, -4 }, { -44738, 10, -4 }, { -40236, 10, -4 }, { -41291, 10, -4 }, { -5948, 10, -3 }, { 15715, 10, -4 }, { 33426, 10, -4 }, { 45617, 10, -4 }, { 36842, 10, -4 }, { 19581, 10, -4 }, { 46104, 10, -4 }, { 28809, 10, -4 }, { 20254, 10, -4 }, { 32364, 10, -4 }, { 41168, 10, -4 }, { 50299, 10, -4 }, { 44316, 10, -4 }, { -15547, 10, -4 }, { -46917, 10, -4 }, { -4641, 10, -3 }, { -3349, 10, -3 }, { -48361, 10, -4 }, { -61471, 10, -4 }, { -65229, 10, -4 }, { -63419, 10, -4 } }, y { { 35511, 10, -4 }, { 6318, 10, -4 }, { 14079, 10, -4 }, { 27937, 10, -4 }, { 27271, 10, -4 }, { -46, 10, -4 }, { 21308, 10, -4 }, { -7954, 10, -4 }, { -13984, 10, -4 }, { -10623, 10, -4 }, { -28881, 10, -4 }, { -25521, 10, -4 }, { -31552, 10, -4 }, { 15167, 10, -4 }, { 1263, 10, -3 }, { 24169, 10, -4 }, { -196, 10, -3 }, { 9294, 10, -4 }, { -15423, 10, -4 }, { -17358, 10, -4 }, { -6304, 10, -4 }, { 6229, 10, -4 }, { -31182, 10, -4 }, { -9124, 10, -4 }, { -12913, 10, -4 }, { -12494, 10, -4 }, { -9076, 10, -4 }, { -5272, 10, -4 }, { -6848, 10, -4 }, { -32747, 10, -4 }, { -34326, 10, -4 }, { -30774, 10, -4 }, { -27026, 10, -4 }, { -42354, 10, -4 }, { -27315, 10, -4 }, { 1164, 10, -3 }, { -23555, 10, -4 }, { 14484, 10, -4 }, { -34533, 10, -4 }, { -38561, 10, -4 }, { -31422, 10, -4 }, { -16272, 10, -4 }, { -7, 10, -3 }, { -13158, 10, -4 } }, z { { 3541, 10, -4 }, { -4521, 10, -4 }, { -3104, 10, -4 }, { -412, 10, -4 }, { -1279, 10, -4 }, { -2814, 10, -4 }, { 2981, 10, -4 }, { -2269, 10, -4 }, { -11169, 10, -4 }, { 12539, 10, -4 }, { -8403, 10, -4 }, { 15285, 10, -4 }, { 6373, 10, -4 }, { -2116, 10, -4 }, { -1088, 10, -4 }, { 1997, 10, -4 }, { -1728, 10, -4 }, { 1326, 10, -4 }, { -3474, 10, -4 }, { -2338, 10, -4 }, { 654, 10, -4 }, { 239, 10, -3 }, { -417, 10, -3 }, { 1798, 10, -4 }, { -5091, 10, -4 }, { -2174, 10, -3 }, { -9552, 10, -4 }, { 15819, 10, -4 }, { 18699, 10, -4 }, { -14445, 10, -4 }, { -11489, 10, -4 }, { 13579, 10, -4 }, { 25816, 10, -4 }, { 8114, 10, -4 }, { 9099, 10, -4 }, { -7157, 10, -4 }, { -5687, 10, -4 }, { 4611, 10, -4 }, { 4912, 10, -4 }, { -6359, 10, -4 }, { -1253, 10, -3 }, { 9851, 10, -4 }, { 4056, 10, -4 }, { -759, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49C400000002" }, { 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 { 762382, 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 { 4069, 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 { "10616163 171 18197501937787705255", "1100329 8 18194402187012907497", "11578080 2 17604980439086407172", "11725454 13 13769936787074394150", "12107183 9 18196943171527822601", "12403259 327 15482378807441475934", "12422481 6 17986131621196391019", "12553582 1 18337951164980903078", "12633257 1 18198634228637188249", "12788726 201 18265625294252747490", "13140716 1 18341890753739505273", "13533116 47 18411699924430710123", "138480 1 18411419522742123284", "14790565 3 17762905767621364109", "14863182 85 18120096336593638196", "14866123 147 17837215879121970497", "15003188 105 18188482596655637362", "15042514 8 18051133583860803585", "15099037 8 18410292475862695928", "15196674 1 18412267238028621661", "15324115 91 15936682709691649666", "15352361 1 18411419466744187078", "15442244 35 18339927021630038949", "17349148 13 17917712388280635119", "17492 89 18411419540006927695", "17818456 19 18129671790133981449", "1813 80 17676490540325363597", "20291156 8 18336827489877389938", "20645477 70 18410011069705662863", "21033648 29 14261363427240631155", "21267235 1 18340498858034228725", "21279426 13 18334850573093810973", "21421861 104 18408320008011003744", "221490 88 18337117859615397482", "23184049 29 18338794516358868244", "23366157 5 18260554441505349044", "23559900 14 18343584010278348004", "25222932 49 17982735474212077559", "3004659 81 18261111854971450263", "312423 11 18337965501486453809", "314173 41 18409452513535479199", "335352 9 18267587901735312677", "3421961 26 18411699889669928114", "34934 24 18198904905939698325", "3680242 22 18339933636628651011", "4409770 3 17250607673834354804", "463206 1 18265053711426045747", "5104073 3 18342463634263905569", "5309563 4 17112135694860807075", "56633871 153 17981050704496664043", "59755656 215 18338804511101213852", "6823239 73 17988377970417288782", "7970288 3 18265332794243661714", "9709674 26 18335988678522482299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45815, 10, -2 }, { 1016, 10, -2 }, { 423, 10, -2 }, { 92, 10, -2 }, { 645, 10, -2 }, { 72, 10, -2 }, { -15, 10, -2 }, { -806, 10, -2 }, { -5, 10, -2 }, { -246, 10, -2 }, { -2, 10, -1 }, { -87, 10, -2 }, { -54, 10, -2 }, { -91, 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 { 997354, 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 { 2473, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 3, 5, 1, 7, 6 } } } } }, 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 -0.57", "14 0.27", "15 0.19", "16 0.77", "17 0.44", "18 0.44", "19 -0.14", "2 -0.49", "20 -0.14", "21 -0.14", "22 -0.14", "23 0.14", "24 0.14", "3 -0.29", "36 0.37", "37 0.15", "38 0.15", "4 -0.17", "5 -0.06", "6 -0.62", "7 -0.66", "8 0.37" } }, { 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 { 26, 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 { "8", "1 1 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "5 2 3 4 5 14 rings", "6 17 18 19 20 21 22 rings", "6 6 7 15 16 17 18 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }