PC-Compounds ::= { { id { id cid 53223363 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 18, 18, 18 }, aid2 { 10, 11, 18, 17, 28, 17, 7, 16, 7, 8, 10, 9, 11, 19, 14, 17, 12, 13, 13, 20, 21, 15, 22, 16, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, double, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 626, 10, -4 }, { -34832, 10, -4 }, { 22212, 10, -4 }, { 5446, 10, -4 }, { 14613, 10, -4 }, { -3364, 10, -4 }, { 10742, 10, -4 }, { -12403, 10, -4 }, { 19308, 10, -4 }, { -7935, 10, -4 }, { -2601, 10, -3 }, { -21543, 10, -4 }, { -3058, 10, -3 }, { 32708, 10, -4 }, { 37072, 10, -4 }, { 27712, 10, -4 }, { 14828, 10, -4 }, { -48598, 10, -4 }, { -8942, 10, -4 }, { -25087, 10, -4 }, { -41001, 10, -4 }, { 40005, 10, -4 }, { 47475, 10, -4 }, { 30607, 10, -4 }, { -54175, 10, -4 }, { -50321, 10, -4 }, { -52481, 10, -4 }, { 19126, 10, -4 } }, y { { 9664, 10, -4 }, { -2849, 10, -4 }, { -28412, 10, -4 }, { -20948, 10, -4 }, { 18055, 10, -4 }, { 4503, 10, -4 }, { 5612, 10, -4 }, { 1328, 10, -4 }, { -5251, 10, -4 }, { 6604, 10, -4 }, { 251, 10, -4 }, { 5529, 10, -4 }, { 2353, 10, -4 }, { -3212, 10, -4 }, { 9447, 10, -4 }, { 19652, 10, -4 }, { -18541, 10, -4 }, { -3785, 10, -4 }, { -33, 10, -3 }, { 7165, 10, -4 }, { 1677, 10, -4 }, { -11246, 10, -4 }, { 11279, 10, -4 }, { 29711, 10, -4 }, { -632, 10, -3 }, { -11878, 10, -4 }, { 5819, 10, -4 }, { -37325, 10, -4 } }, z { { -2395, 10, -3 }, { 16076, 10, -4 }, { 2987, 10, -4 }, { -10424, 10, -4 }, { 5544, 10, -4 }, { -1081, 10, -4 }, { 1944, 10, -4 }, { 9057, 10, -4 }, { 1148, 10, -4 }, { -14091, 10, -4 }, { 6187, 10, -4 }, { -16963, 10, -4 }, { -6824, 10, -4 }, { 4248, 10, -4 }, { 7995, 10, -4 }, { 8484, 10, -4 }, { -2773, 10, -4 }, { 12436, 10, -4 }, { 19238, 10, -4 }, { -27098, 10, -4 }, { -9751, 10, -4 }, { 3717, 10, -4 }, { 10427, 10, -4 }, { 11341, 10, -4 }, { 21511, 10, -4 }, { 526, 10, -3 }, { 8877, 10, -4 }, { 29, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C1FC300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 658989, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10064457 181 18270125749958970906", "11471102 22 18410852135828755960", "11582403 64 16093672113977534460", "12202030 40 17896043139462520147", "12236239 1 17203603808948901056", "12363563 72 16588312738980963369", "12491281 212 16271643507150574944", "13140716 1 18198614626670090024", "13294875 104 12247401112204845700", "13538477 17 16702006600305031301", "13583140 156 18202283632864207473", "14252887 29 18041290915067819771", "14289901 80 18342733023028655873", "14787075 74 16477929643789482365", "14817 1 12406780068605617726", "15219456 202 18260540095971350957", "15309172 13 18339915021797297696", "15501101 241 18334865999650798312", "15775835 57 16845856805904585041", "16945 1 18411412908465866788", "18175812 5 17968085443490701484", "18186145 218 18059851813832683904", "19049666 15 17971743385484872605", "19422 9 17132108069789983572", "204376 136 18268702991014168824", "20645477 70 18270102518744455271", "21756936 100 17485931040874784944", "22079108 93 17772467034741284225", "23402539 116 16878213238413288731", "23557571 272 17386006126650239581", "23559900 14 17023734594935540434", "2748010 2 17822284626954094495", "276578 36 17775007907481703274", "31174 14 18337956692513973458", "3286 77 18337116644118664363", "4340502 62 18130798910069946907", "458136 41 18411423942521797302", "474 4 17343480483232999272", "633830 44 17845661472458357980", "77492 1 17203314624579688612", "81228 2 17168708492913227261", "8272917 22 18059300864028040905", "9999458 23 18341342183589947788" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34057, 10, -2 }, { 663, 10, -2 }, { 192, 10, -2 }, { 158, 10, -2 }, { 414, 10, -2 }, { 116, 10, -2 }, { -68, 10, -2 }, { -44, 10, -2 }, { 336, 10, -2 }, { -225, 10, -2 }, { 3, 10, -2 }, { 134, 10, -2 }, { -29, 10, -2 }, { 66, 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 { 744654, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1859, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 14, 15, 6, 11, 5, 12, 16, 1, 13, 7, 8, 3, 4, 9, 10 } } } } }, 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 -0.19", "10 0.19", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.16", "17 0.63", "18 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.5", "3 -0.65", "4 -0.57", "5 -0.62", "7 0.31", "8 -0.15", "9 0.09" } }, { 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 { 3, 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 acceptor", "1 5 acceptor", "3 3 4 17 anion", "6 5 7 9 14 15 16 rings", "6 6 8 10 11 12 13 rings" } } }, count { heavy-atom 18, 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 } } }