PC-Compounds ::= { { id { id cid 50901613 }, 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, 45 }, element { o, o, o, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 24, 15, 23, 26, 5, 7, 11, 8, 9, 7, 9, 12, 15, 10, 14, 27, 13, 16, 13, 28, 17, 18, 29, 19, 30, 20, 31, 21, 32, 22, 33, 20, 34, 35, 23, 36, 23, 37, 25, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, 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, 44, 45 }, conformers { { x { { -17842, 10, -4 }, { -1434, 10, -4 }, { -5725, 10, -3 }, { 15782, 10, -4 }, { 19672, 10, -4 }, { -2854, 10, -4 }, { 2058, 10, -4 }, { 33999, 10, -4 }, { 8221, 10, -4 }, { 43164, 10, -4 }, { 24918, 10, -4 }, { -16837, 10, -4 }, { 38138, 10, -4 }, { 3877, 10, -3 }, { -5443, 10, -4 }, { 56895, 10, -4 }, { -22768, 10, -4 }, { -24488, 10, -4 }, { 52504, 10, -4 }, { 61523, 10, -4 }, { -36347, 10, -4 }, { -38068, 10, -4 }, { -43997, 10, -4 }, { -26291, 10, -4 }, { -39349, 10, -4 }, { -62676, 10, -4 }, { 7884, 10, -4 }, { 21216, 10, -4 }, { 45253, 10, -4 }, { 31972, 10, -4 }, { 64088, 10, -4 }, { -16961, 10, -4 }, { -20058, 10, -4 }, { 56192, 10, -4 }, { 72194, 10, -4 }, { -40315, 10, -4 }, { -43974, 10, -4 }, { -28202, 10, -4 }, { -21299, 10, -4 }, { -4442, 10, -3 }, { -37548, 10, -4 }, { -46011, 10, -4 }, { -5811, 10, -3 }, { -62047, 10, -4 }, { -73312, 10, -4 } }, y { { 20003, 10, -4 }, { 31945, 10, -4 }, { -16349, 10, -4 }, { 8404, 10, -4 }, { -4935, 10, -4 }, { -3847, 10, -4 }, { 9018, 10, -4 }, { -8092, 10, -4 }, { -12647, 10, -4 }, { 2726, 10, -4 }, { 18929, 10, -4 }, { -7053, 10, -4 }, { 16624, 10, -4 }, { -2123, 10, -3 }, { 21254, 10, -4 }, { 163, 10, -4 }, { -14373, 10, -4 }, { -286, 10, -3 }, { -23637, 10, -4 }, { -12996, 10, -4 }, { -175, 10, -2 }, { -5988, 10, -4 }, { -13309, 10, -4 }, { 31559, 10, -4 }, { 2804, 10, -3 }, { -23852, 10, -4 }, { -23461, 10, -4 }, { 29092, 10, -4 }, { 24799, 10, -4 }, { -29704, 10, -4 }, { 8312, 10, -4 }, { -17697, 10, -4 }, { 2765, 10, -4 }, { -33852, 10, -4 }, { -14965, 10, -4 }, { -23203, 10, -4 }, { -2707, 10, -4 }, { 34777, 10, -4 }, { 3963, 10, -3 }, { 19934, 10, -4 }, { 24492, 10, -4 }, { 36703, 10, -4 }, { -33783, 10, -4 }, { -18313, 10, -4 }, { -25367, 10, -4 } }, z { { 4029, 10, -4 }, { -6839, 10, -4 }, { -3752, 10, -4 }, { -666, 10, -4 }, { -335, 10, -4 }, { -1374, 10, -4 }, { -1299, 10, -4 }, { 352, 10, -4 }, { -766, 10, -4 }, { 647, 10, -4 }, { -37, 10, -3 }, { -197, 10, -3 }, { 259, 10, -4 }, { 721, 10, -4 }, { -1786, 10, -4 }, { 1301, 10, -4 }, { 8318, 10, -4 }, { -12853, 10, -4 }, { 1375, 10, -4 }, { 1663, 10, -4 }, { 7721, 10, -4 }, { -13451, 10, -4 }, { -3164, 10, -4 }, { 4165, 10, -4 }, { 10969, 10, -4 }, { 7106, 10, -4 }, { -664, 10, -4 }, { -518, 10, -4 }, { 547, 10, -4 }, { 51, 10, -3 }, { 1535, 10, -4 }, { 16892, 10, -4 }, { -21039, 10, -4 }, { 1661, 10, -4 }, { 2172, 10, -4 }, { 1605, 10, -3 }, { -21961, 10, -4 }, { -6129, 10, -4 }, { 9635, 10, -4 }, { 5639, 10, -4 }, { 2117, 10, -3 }, { 11358, 10, -4 }, { 7812, 10, -4 }, { 16534, 10, -4 }, { 4992, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308B26D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 79002, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35638, 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 18409730672623130094", "1100329 8 17326323330083521922", "12107183 9 17834675994181974514", "12166972 35 17749671882311995541", "12236239 1 17632017558625014591", "12422481 6 17987819409951702203", "12516196 113 18409447028698991203", "13073987 5 18412822469962631522", "13140716 1 18341050709961300064", "13533116 47 18341612676366762346", "13544653 18 18334860553653593495", "13583140 156 14979669932396350114", "13685833 64 18334577975097556763", "140371 6 18189623915346866152", "14840074 17 18060420265422882294", "14866123 147 18193275183135790235", "15042514 8 18339645533979734849", "15196674 1 18411980222644215436", "16087824 20 18267021658249473837", "17492 89 18267302037291930366", "17844677 252 18411704287626749006", "1813 80 18271822236276043900", "200 152 18343295981313607158", "21236236 1 18341611469148688113", "21267235 1 18411985758936486750", "21279426 13 18334286553139482581", "21703447 108 18338222843590593992", "21792934 111 18341602738076261657", "221357 26 18260821631462901335", "23175994 123 18261954145677142135", "23402539 116 18412539903610657503", "23559900 14 18261102006832720062", "25147074 1 18337405880296646068", "3004659 81 17894625981107800598", "312423 11 18408610253558923980", "329604 57 18334577962270151078", "335352 9 18194965137034803316", "3380486 145 17901403490924764171", "34797466 226 16588025774545814974", "350125 39 18413671305444647568", "4214541 1 18339922611083572440", "46194498 28 17241323719444517980", "463206 1 18193272120597949759", "465052 167 18341615944969347742", "5104073 3 18341886352073189264", "5171179 24 17631429298513994025", "5283173 99 18041266682540712301", "9709674 26 18339926996472379478" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51248, 10, -2 }, { 1341, 10, -2 }, { 342, 10, -2 }, { 9, 10, -1 }, { 304, 10, -2 }, { 229, 10, -2 }, { -8, 10, -2 }, { -917, 10, -2 }, { 145, 10, -2 }, { -26, 10, -1 }, { 58, 10, -2 }, { -95, 10, -2 }, { -1, 10, -2 }, { -41, 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 { 1138364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2752, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1, 2, 5, 6, 4, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.43", "10 0.03", "11 -0.18", "12 0.05", "13 -0.18", "14 -0.15", "15 0.81", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.28", "26 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.33", "5 -0.2", "6 -0.05", "7 -0.24", "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 { 5, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 4 5 6 7 9 rings", "6 12 17 18 21 22 23 rings", "6 4 5 8 10 11 13 rings", "6 8 10 14 16 19 20 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 1 } } }