PC-Compounds ::= { { id { id cid 766948 }, 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 }, element { s, f, o, n, 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, 1, 2, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 13, 17, 15, 13, 15, 30, 14, 7, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 11, 12, 13, 14, 16, 17, 18, 19, 20, 31, 21, 32, 21, 33, 34 }, order { single, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 13813, 10, -4 }, { -24464, 10, -4 }, { -13683, 10, -4 }, { -6257, 10, -4 }, { 1221, 10, -3 }, { 55148, 10, -4 }, { 54447, 10, -4 }, { 43361, 10, -4 }, { 41651, 10, -4 }, { 30359, 10, -4 }, { 29777, 10, -4 }, { 17297, 10, -4 }, { 7396, 10, -4 }, { 14488, 10, -4 }, { -15965, 10, -4 }, { -30176, 10, -4 }, { -33606, 10, -4 }, { -39476, 10, -4 }, { -46948, 10, -4 }, { -52818, 10, -4 }, { -56554, 10, -4 }, { 64577, 10, -4 }, { 55089, 10, -4 }, { 63208, 10, -4 }, { 54784, 10, -4 }, { 45004, 10, -4 }, { 43016, 10, -4 }, { 42685, 10, -4 }, { 40355, 10, -4 }, { -9652, 10, -4 }, { -36728, 10, -4 }, { -49854, 10, -4 }, { -60297, 10, -4 }, { -66941, 10, -4 } }, y { { 16241, 10, -4 }, { -157, 10, -2 }, { 2165, 10, -3 }, { -575, 10, -4 }, { -34281, 10, -4 }, { -2151, 10, -4 }, { 12157, 10, -4 }, { -10703, 10, -4 }, { 19392, 10, -4 }, { -3348, 10, -4 }, { 10376, 10, -4 }, { -9058, 10, -4 }, { 469, 10, -4 }, { -22989, 10, -4 }, { 9683, 10, -4 }, { 5393, 10, -4 }, { -7229, 10, -4 }, { 14203, 10, -4 }, { -11226, 10, -4 }, { 10205, 10, -4 }, { -2508, 10, -4 }, { -6868, 10, -4 }, { -1752, 10, -4 }, { 17874, 10, -4 }, { 11764, 10, -4 }, { -13443, 10, -4 }, { -19995, 10, -4 }, { 22388, 10, -4 }, { 28513, 10, -4 }, { -10069, 10, -4 }, { 24111, 10, -4 }, { -21126, 10, -4 }, { 16986, 10, -4 }, { -5622, 10, -4 } }, z { { -1506, 10, -4 }, { -9224, 10, -4 }, { -2104, 10, -4 }, { 46, 10, -3 }, { 4421, 10, -4 }, { -3161, 10, -4 }, { 2378, 10, -4 }, { 1744, 10, -4 }, { -2112, 10, -4 }, { 72, 10, -3 }, { -804, 10, -4 }, { 1398, 10, -4 }, { 312, 10, -4 }, { 3068, 10, -4 }, { -711, 10, -4 }, { 94, 10, -4 }, { -4279, 10, -4 }, { 5205, 10, -4 }, { -3502, 10, -4 }, { 5979, 10, -4 }, { 1625, 10, -4 }, { -175, 10, -4 }, { -1413, 10, -3 }, { -884, 10, -4 }, { 13343, 10, -4 }, { 1224, 10, -3 }, { -4057, 10, -4 }, { -12615, 10, -4 }, { 3825, 10, -4 }, { 1771, 10, -4 }, { 8697, 10, -4 }, { -689, 10, -3 }, { 9987, 10, -4 }, { 2232, 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 "000BB3E400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 453446, 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 { 30504, 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 { "10090160 65 18259701215822808212", "10595046 47 18341612645990943129", "10616163 171 18413388761316752215", "11578080 2 17170384114020629175", "12107183 9 17620760479464700273", "12236239 1 18202284705714493960", "12553582 1 18338503180131808793", "12788726 201 17202488797364500865", "13167823 11 18413106160446050061", "13631057 29 18200027486449036439", "13836976 161 18259990387892642518", "14341114 176 18412269427828920321", "14341114 328 18342175565858299495", "14528608 73 18410857685095495948", "14787075 74 18342455975941746080", "14790565 3 18410859892693121604", "15196674 1 18411699893716910597", "17349148 13 17821730528801818960", "17834072 33 18342458153200040709", "1813 80 17458069239689624845", "18681886 176 18410570730146834064", "200 152 18343301470318754281", "20028762 73 18343297051077644350", "20645477 70 18334012753185050450", "21054139 6 18339917220725913207", "21065198 48 18342458093708587865", "21267235 1 18411426106715770615", "21421861 104 18044372729795666250", "21623969 137 18261125088219376851", "21673915 165 18410855468723377719", "21709351 56 18335697234784181852", "23402539 116 18413103978618722020", "23559900 14 18340477972120348153", "239999 70 18272094851278937974", "2871803 45 18408599253688593510", "3004659 81 18412267220880290604", "335352 9 18409169927195882710", "33824 294 18334858290480167594", "34797466 226 16845299392444017948", "34934 24 18410852127798087981", "350125 39 18410011031473190532", "3545911 37 18411420605321756193", "3680242 22 18335136445605518378", "4073 2 18114468954008712906", "4214541 1 18341613702959268233", "42630746 31 18411702071813936406", "474 4 18260269689173016772", "474229 33 18335983146667746178", "5104073 3 18411981368672438665", "542803 24 17675927598772050341", "5486654 2 18410578426511742660", "59755656 215 18341620283002088542", "633830 44 18341610438773275462", "7495541 125 17632572790427077888", "9709674 26 18336271137231495547" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41291, 10, -2 }, { 1302, 10, -2 }, { 244, 10, -2 }, { 71, 10, -2 }, { 364, 10, -2 }, { 132, 10, -2 }, { -1, 10, -2 }, { -213, 10, -2 }, { 43, 10, -2 }, { -109, 10, -2 }, { 17, 10, -2 }, { 19, 10, -2 }, { 4, 10, -2 }, { -71, 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 { 887682, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2282, 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 "2012.02.08" }, value ivec { 2, 11, 10, 15, 16, 5, 12, 18, 9, 6, 7, 14, 17, 4, 13, 3, 8, 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 { "24", "1 -0.08", "10 -0.18", "11 -0.14", "12 0.02", "13 0.1", "14 0.54", "15 0.54", "16 0.09", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.49", "5 -0.56", "8 0.18", "9 0.18" } }, { 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 { 38, 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 { "6", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 10 11 12 13 rings", "6 16 17 18 19 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 } } }