PC-Compounds ::= { { id { id cid 69742962 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 7, 8, 29, 5, 7, 11, 5, 6, 9, 10, 7, 8, 12, 13, 20, 14, 21, 22, 23, 24, 15, 16, 14, 25, 26, 17, 27, 18, 28, 19, 30, 19, 31, 32 }, order { double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 4, lbottom 7, right 8, rtop 2, rbottom 12, parity any, 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 }, conformers { { x { { 8271, 10, -4 }, { 5852, 10, -4 }, { -15378, 10, -4 }, { -17486, 10, -4 }, { -24458, 10, -4 }, { -3319, 10, -4 }, { -2112, 10, -4 }, { 7233, 10, -4 }, { -24203, 10, -4 }, { -38301, 10, -4 }, { -195, 10, -2 }, { 21242, 10, -4 }, { -38178, 10, -4 }, { -45159, 10, -4 }, { 27848, 10, -4 }, { 2785, 10, -3 }, { 41063, 10, -4 }, { 41064, 10, -4 }, { 47671, 10, -4 }, { -1927, 10, -3 }, { -43785, 10, -4 }, { -25438, 10, -4 }, { -25437, 10, -4 }, { -10727, 10, -4 }, { -4374, 10, -3 }, { -56027, 10, -4 }, { 22827, 10, -4 }, { 22831, 10, -4 }, { -1098, 10, -4 }, { 46207, 10, -4 }, { 4621, 10, -3 }, { 57959, 10, -4 } }, y { { 18938, 10, -4 }, { -24345, 10, -4 }, { 17075, 10, -4 }, { -5859, 10, -4 }, { 6283, 10, -4 }, { -2389, 10, -4 }, { 12569, 10, -4 }, { -1056, 10, -3 }, { -17953, 10, -4 }, { 6682, 10, -4 }, { 30908, 10, -4 }, { -5827, 10, -4 }, { -17691, 10, -4 }, { -5488, 10, -4 }, { -3572, 10, -4 }, { -3618, 10, -4 }, { 894, 10, -4 }, { 848, 10, -4 }, { 3104, 10, -4 }, { -27573, 10, -4 }, { 16034, 10, -4 }, { 32938, 10, -4 }, { 32905, 10, -4 }, { 37438, 10, -4 }, { -27029, 10, -4 }, { -5543, 10, -4 }, { -5251, 10, -4 }, { -5332, 10, -4 }, { -26532, 10, -4 }, { 2652, 10, -4 }, { 2571, 10, -4 }, { 6583, 10, -4 } }, z { { -27, 10, -4 }, { -148, 10, -4 }, { -21, 10, -4 }, { 2, 10, -3 }, { -2, 10, -4 }, { 14, 10, -4 }, { -14, 10, -4 }, { 31, 10, -4 }, { 4, 10, -3 }, { -3, 10, -4 }, { -46, 10, -4 }, { 23, 10, -4 }, { 39, 10, -4 }, { 18, 10, -4 }, { 12099, 10, -4 }, { -12059, 10, -4 }, { 12093, 10, -4 }, { -12067, 10, -4 }, { 1, 10, -3 }, { 301, 10, -4 }, { -17, 10, -4 }, { 8913, 10, -4 }, { -9013, 10, -4 }, { -57, 10, -4 }, { 112, 10, -4 }, { 31, 10, -4 }, { 21596, 10, -4 }, { -21551, 10, -4 }, { -6559, 10, -4 }, { 21496, 10, -4 }, { -21474, 10, -4 }, { 4, 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 "0428317200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 698379, 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 { 25458, 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 { "10062212 137 18260829332228408535", "10319926 262 18197476486417794546", "10498660 4 18410292484526516012", "10646746 165 18341609270631841256", "10906281 52 18337405876518032625", "11132069 177 18411982459562514923", "12107183 9 17540521428200102186", "12173636 292 18122904218613352813", "12236239 1 17749106691118906986", "12390115 104 17985842427889785865", "12403814 3 17458060448334486413", "12553582 1 18409451401481684963", "13140716 1 18338238296782522553", "13224815 77 18411138004789268418", "13862211 1 18410569630503564551", "14081887 123 18342447115276417721", "14178342 30 18265890259602207496", "14739800 52 18264199396362806384", "14790565 3 18339095804220818561", "15196674 1 18410856538302187590", "15536298 74 18270962482639611856", "16945 1 18410573946913606789", "17349148 13 17822010900098476754", "17492 89 18189331281982415162", "17804303 29 18341893026004168609", "19141452 34 17775287218122431831", "200 152 16298380262593958998", "20028762 73 17913776286951887199", "20510252 161 18271807873995375481", "20715895 44 17390207244959324941", "21033648 29 17060328613639527971", "21267235 1 18338525235074035163", "2297311 6 18341906194236572750", "2334 1 18122343751208478793", "23402539 116 18412538843001791750", "23557571 272 18201164260832978796", "23559900 14 18269559351679561022", "2748010 2 18194957663796735745", "296302 2 16660366999607466918", "34934 24 18337946806132169667", "4340502 62 16371017239758112753", "43471831 8 18335416820796645034", "474 4 16951982862967798780", "5104073 3 18340207375620377227", "7097593 13 17537700111117166450", "7364860 26 18055072322364555121", "7495541 125 17096379491317371259", "77492 1 17676207953363338982", "81228 2 18337687303896896249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 874, 10, -2 }, { 224, 10, -2 }, { 92, 10, -2 }, { 29, 10, -1 }, { 104, 10, -2 }, { 0, 10, 0 }, { -99, 10, -2 }, { 1, 10, -2 }, { -215, 10, -2 }, { -1, 10, -2 }, { 111, 10, -2 }, { -5, 10, -2 }, { 1, 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 { 831089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2003, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "29", "1 -0.57", "10 -0.15", "11 0.3", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "4 0.03", "5 0.12", "6 -0.01", "7 0.62", "8 0.05", "9 -0.15" } }, { 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 { 12, 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 { "5", "1 1 acceptor", "1 2 donor", "5 3 4 5 6 7 rings", "6 12 15 16 17 18 19 rings", "6 4 5 9 10 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }