PC-Compounds ::= { { id { id cid 6451148 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18 }, aid2 { 6, 12, 15, 17, 16, 18, 10, 6, 9, 10, 7, 19, 8, 20, 21, 9, 22, 23, 24, 25, 11, 12, 13, 14, 15, 26, 16, 27, 16, 18, 28, 29, 30, 31 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 7, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { -13303, 10, -4 }, { 33535, 10, -4 }, { 33892, 10, -4 }, { -1546, 10, -3 }, { -25735, 10, -4 }, { -24288, 10, -4 }, { -37601, 10, -4 }, { -47449, 10, -4 }, { -39638, 10, -4 }, { -1495, 10, -3 }, { -1989, 10, -4 }, { -1828, 10, -4 }, { 9981, 10, -4 }, { 10311, 10, -4 }, { 221, 10, -2 }, { 22274, 10, -4 }, { 44881, 10, -4 }, { 45266, 10, -4 }, { -22972, 10, -4 }, { -39949, 10, -4 }, { -37519, 10, -4 }, { -56829, 10, -4 }, { -49792, 10, -4 }, { -41038, 10, -4 }, { -42101, 10, -4 }, { 9981, 10, -4 }, { 10454, 10, -4 }, { 44348, 10, -4 }, { 53847, 10, -4 }, { 45346, 10, -4 }, { 54229, 10, -4 } }, y { { 1552, 10, -3 }, { -13714, 10, -4 }, { 14985, 10, -4 }, { -25202, 10, -4 }, { -4697, 10, -4 }, { 9077, 10, -4 }, { 15363, 10, -4 }, { 3906, 10, -4 }, { -8367, 10, -4 }, { -13134, 10, -4 }, { -6002, 10, -4 }, { 8007, 10, -4 }, { -13152, 10, -4 }, { 14864, 10, -4 }, { -6221, 10, -4 }, { 7716, 10, -4 }, { -5688, 10, -4 }, { 6738, 10, -4 }, { 9278, 10, -4 }, { 24232, 10, -4 }, { 18375, 10, -4 }, { 5198, 10, -4 }, { 3084, 10, -4 }, { -10343, 10, -4 }, { -17412, 10, -4 }, { -24002, 10, -4 }, { 25702, 10, -4 }, { -3165, 10, -4 }, { -11746, 10, -4 }, { 4215, 10, -4 }, { 12625, 10, -4 } }, z { { 1993, 10, -4 }, { -1705, 10, -4 }, { 938, 10, -4 }, { 3053, 10, -4 }, { -14, 10, -3 }, { -4374, 10, -4 }, { -427, 10, -4 }, { -2659, 10, -4 }, { 1902, 10, -4 }, { 1043, 10, -4 }, { 25, 10, -3 }, { 1, 10, -1 }, { -568, 10, -4 }, { 1277, 10, -4 }, { -638, 10, -4 }, { 534, 10, -4 }, { -5077, 10, -4 }, { 3599, 10, -4 }, { -15281, 10, -4 }, { -6383, 10, -4 }, { 10122, 10, -4 }, { 2807, 10, -4 }, { -13341, 10, -4 }, { 12582, 10, -4 }, { -3732, 10, -4 }, { -1189, 10, -4 }, { 2098, 10, -4 }, { -1574, 10, -3 }, { -3441, 10, -4 }, { 14275, 10, -4 }, { 1411, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00626FCC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 582676, 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 { 40781, 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 { "10411042 1 16392961009463211299", "10608611 8 18411416245544991312", "10967382 1 18410855455849025266", "11132069 177 18410289229067828184", "11471102 20 18412822482182869076", "11578080 2 16771531039690705707", "12236239 1 17603302657493533344", "12403814 3 17531241760214415461", "13140716 1 18194119839740734217", "13221675 6 18409728465020515443", "13380535 76 18411981360103868591", "13675066 3 18409168852256683296", "13862211 1 18411131429067926063", "14115302 16 18261402173285680636", "14911166 2 18411139112690247478", "15196674 1 18411136930825735925", "15219456 202 18412263943134408958", "15375358 24 18342738520312526926", "15442244 35 18267021648645812490", "15536298 74 18343019986736128716", "16945 1 18409731785019666273", "17804303 29 18410859883971077853", "18186145 218 18335416824969675885", "18522853 276 18342175561521303176", "200 152 17703788111133945773", "20510252 161 18271526407772253193", "20645477 56 18335980951680994944", "20645477 70 18130790019118372678", "21029758 11 18272366473336972761", "21249577 43 18410576192769922539", "21267235 1 18411146830715089534", "21279426 13 18195810669638924444", "221490 88 18264776625900039282", "23402539 116 18342167869614502525", "23402655 69 18271237236493547429", "23559900 14 18341612595216181102", "2748010 2 18267585903910511050", "296302 2 17775004617457652532", "3004659 81 18261118414425962294", "335352 9 18338798909835884990", "34934 24 18411975888742755890", "3545911 37 18411702097515142364", "4214541 1 18410856551171395157", "474 4 16806739562881783436", "495365 180 17489293218577444170", "4990 188 18131074805366831076", "5104073 3 18410855451543522411", "69090 78 18412822495226130439", "7364860 26 18267864987018277410", "77779 3 18411139129843833701", "8809292 202 18335143132389543411", "9709674 26 18413112774838604614", "9981440 41 17178846342267033080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34197, 10, -2 }, { 886, 10, -2 }, { 19, 10, -1 }, { 64, 10, -2 }, { 94, 10, -2 }, { 38, 10, -2 }, { 2, 10, -2 }, { -103, 10, -2 }, { 47, 10, -2 }, { -38, 10, -2 }, { -12, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 764858, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.54", "11 0.09", "12 0.08", "13 -0.15", "14 -0.15", "15 0.08", "16 0.08", "17 0.28", "18 0.28", "2 -0.36", "26 0.15", "27 0.15", "3 -0.36", "4 -0.57", "5 -0.66", "6 0.58", "9 0.3" } }, { 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 { 16, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 5 6 7 8 9 rings", "6 1 5 6 10 11 12 rings", "6 11 12 13 14 15 16 rings", "6 2 3 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }