PC-Compounds ::= { { id { id cid 44522996 }, 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, 46, 47 }, element { o, n, n, n, c, c, 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, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 7, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 8, 5, 8, 11, 4, 9, 13, 6, 6, 10, 29, 7, 8, 9, 12, 14, 15, 16, 17, 30, 31, 32, 20, 21, 18, 33, 19, 34, 23, 35, 24, 36, 22, 37, 22, 38, 26, 39, 27, 40, 41, 25, 42, 25, 43, 44, 28, 45, 28, 46, 47 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 10, below 29, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 11346, 10, -4 }, { 17173, 10, -4 }, { -24259, 10, -4 }, { -16088, 10, -4 }, { 9748, 10, -4 }, { -4122, 10, -4 }, { -4517, 10, -4 }, { 856, 10, -3 }, { -17662, 10, -4 }, { 12152, 10, -4 }, { 31003, 10, -4 }, { -24441, 10, -4 }, { -38077, 10, -4 }, { 11746, 10, -4 }, { 14818, 10, -4 }, { 38051, 10, -4 }, { 37807, 10, -4 }, { 14002, 10, -4 }, { 17075, 10, -4 }, { -46318, 10, -4 }, { -43646, 10, -4 }, { 16668, 10, -4 }, { 51905, 10, -4 }, { 51659, 10, -4 }, { 58708, 10, -4 }, { -60132, 10, -4 }, { -57458, 10, -4 }, { -65701, 10, -4 }, { 1137, 10, -3 }, { -28709, 10, -4 }, { -32395, 10, -4 }, { -17348, 10, -4 }, { 9675, 10, -4 }, { 15097, 10, -4 }, { 33213, 10, -4 }, { 32673, 10, -4 }, { 13682, 10, -4 }, { 1912, 10, -3 }, { -42177, 10, -4 }, { -37373, 10, -4 }, { 18417, 10, -4 }, { 5741, 10, -3 }, { 56959, 10, -4 }, { 69496, 10, -4 }, { -66547, 10, -4 }, { -61797, 10, -4 }, { -76455, 10, -4 } }, y { { -2712, 10, -3 }, { -8275, 10, -4 }, { -4293, 10, -4 }, { 4327, 10, -4 }, { 2993, 10, -4 }, { -63, 10, -3 }, { -1204, 10, -3 }, { -17225, 10, -4 }, { -14418, 10, -4 }, { 16153, 10, -4 }, { -9668, 10, -4 }, { -24976, 10, -4 }, { -24, 10, -2 }, { 27835, 10, -4 }, { 16828, 10, -4 }, { -15675, 10, -4 }, { -5059, 10, -4 }, { 40193, 10, -4 }, { 29185, 10, -4 }, { -12323, 10, -4 }, { 9421, 10, -4 }, { 40868, 10, -4 }, { -17075, 10, -4 }, { -6456, 10, -4 }, { -12464, 10, -4 }, { -10425, 10, -4 }, { 11321, 10, -4 }, { 1397, 10, -4 }, { 2678, 10, -4 }, { -32567, 10, -4 }, { -20913, 10, -4 }, { -30046, 10, -4 }, { 2744, 10, -3 }, { 8009, 10, -4 }, { -19036, 10, -4 }, { -443, 10, -4 }, { 49289, 10, -4 }, { 29718, 10, -4 }, { -2154, 10, -3 }, { 17244, 10, -4 }, { 50489, 10, -4 }, { -21669, 10, -4 }, { -2889, 10, -4 }, { -13538, 10, -4 }, { -18134, 10, -4 }, { 20522, 10, -4 }, { 2879, 10, -4 } }, z { { -11739, 10, -4 }, { 193, 10, -3 }, { 1403, 10, -4 }, { 8049, 10, -4 }, { 8749, 10, -4 }, { 5179, 10, -4 }, { -2685, 10, -4 }, { -5167, 10, -4 }, { -5238, 10, -4 }, { 2287, 10, -4 }, { 2768, 10, -4 }, { -12975, 10, -4 }, { 182, 10, -3 }, { 9898, 10, -4 }, { -11387, 10, -4 }, { -7661, 10, -4 }, { 14038, 10, -4 }, { 3835, 10, -4 }, { -17451, 10, -4 }, { 7127, 10, -4 }, { -3057, 10, -4 }, { -9841, 10, -4 }, { -6822, 10, -4 }, { 14879, 10, -4 }, { 4449, 10, -4 }, { 7558, 10, -4 }, { -2626, 10, -4 }, { 268, 10, -3 }, { 19561, 10, -4 }, { -6351, 10, -4 }, { -19303, 10, -4 }, { -19607, 10, -4 }, { 20559, 10, -4 }, { -17715, 10, -4 }, { -16774, 10, -4 }, { 22414, 10, -4 }, { 976, 10, -3 }, { -28105, 10, -4 }, { 11136, 10, -4 }, { -7263, 10, -4 }, { -14564, 10, -4 }, { -1498, 10, -3 }, { 23663, 10, -4 }, { 5097, 10, -4 }, { 11725, 10, -4 }, { -643, 10, -3 }, { 3021, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.17" }, value sval "02A75DF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1192528, 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 { 35824, 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 { "10930396 42 18190999315227075786", "10940486 97 18200870807203289430", "1100329 8 18340205288292813283", "11405975 8 18260551164851159547", "11421498 54 16588578687139475416", "11646440 116 18272937094085719107", "12035758 1 18339906165648521776", "12107698 1 18259982674384696793", "12166972 35 18272089400817519017", "12422481 6 18049124987283119824", "12516196 113 18408322159979613906", "12616971 3 18272091639070466711", "12788726 201 18043528318488732450", "13004483 165 18265886961410215394", "13140716 1 18268988859568440907", "133893 2 17827898935473662550", "13540713 5 18055629779360604271", "13583140 156 17895457169254850343", "13590594 115 18334854991834930061", "14020679 6 18113616823886562435", "140371 6 18270696285088296627", "14170010 4 18343580733455671449", "14466204 15 18262232206128420377", "14849402 71 18187936143502567549", "14955137 171 18411985758303302066", "15021287 119 18410289229521437479", "15238133 3 18187090507422741479", "15420108 30 17840007870232168664", "15849732 13 18272930514037689214", "15927050 60 17979077416395609372", "1601671 61 18338796710754606726", "17980427 23 17916288601968211388", "1813 80 18335140873874646256", "18222031 100 18409454652756194922", "18365409 1 17059474370572868303", "18681886 176 18341608231002050539", "18785283 64 18335705013048958877", "20642791 178 18192993944735506960", "21033648 29 17845352385262937593", "21285901 2 18057610863259311302", "21304253 335 18060698394377163888", "21521721 280 8357960204498384870", "21709351 56 18410566297946222103", "22149856 69 18130234874065001307", "23366157 5 18044651147182708508", "23558518 356 18049712220359237154", "23559900 14 18410007746018128475", "23569914 2 16157044751609042429", "23576562 1 18337670927360508325", "24771293 8 18127957793598772104", "249057 3 18409165498815548863", "25147074 1 18127967727372908847", "3178227 256 18336277777588370379", "335352 9 18272086093524025759", "340366 18 18341893025882907967", "3411729 13 18189895499620815664", "345986 75 17242710019271767970", "350125 39 18409169926515829149", "5081480 168 17895188934855004356", "5104073 3 18263655116409915227", "513532 50 17988372584639270564", "57527293 21 18125972028496826018", "6443956 14 18412262848398127776", "7495541 125 17894355496625216491", "9981440 41 17474381856350934024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55541, 10, -2 }, { 1273, 10, -2 }, { 382, 10, -2 }, { 128, 10, -2 }, { 1216, 10, -2 }, { 473, 10, -2 }, { 11, 10, -2 }, { -557, 10, -2 }, { -272, 10, -2 }, { -321, 10, -2 }, { 134, 10, -2 }, { -88, 10, -2 }, { 15, 10, -2 }, { -28, 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 { 125356, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 292, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.17" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.14", "11 0.12", "12 0.18", "13 -0.02", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 0.59", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.71", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.62", "6 0.11", "7 -0.09", "8 0.72", "9 -0.33" } }, { 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 { 34, 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 { "7", "1 1 acceptor", "1 4 acceptor", "5 2 5 6 7 8 rings", "5 3 4 6 7 9 rings", "6 10 14 15 18 19 22 rings", "6 11 16 17 23 24 25 rings", "6 13 20 21 26 27 28 rings" } } }, count { heavy-atom 28, 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 } } }