PC-Compounds ::= { { id { id cid 15558330 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12 }, aid2 { 4, 13, 13, 5, 6, 7, 8, 5, 9, 12, 11, 10, 14, 15, 17, 18, 19, 20, 21, 22, 10, 16, 23, 13, 24, 25, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 9, below 12, 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 }, conformers { { x { { -18552, 10, -4 }, { -33071, 10, -4 }, { 15169, 10, -4 }, { -4933, 10, -4 }, { 223, 10, -4 }, { 20825, 10, -4 }, { 22506, 10, -4 }, { 18206, 10, -4 }, { 2671, 10, -4 }, { 14306, 10, -4 }, { -9786, 10, -4 }, { -5645, 10, -4 }, { -21918, 10, -4 }, { 31611, 10, -4 }, { 19703, 10, -4 }, { -1377, 10, -4 }, { 22707, 10, -4 }, { 32959, 10, -4 }, { 17753, 10, -4 }, { 13641, 10, -4 }, { 1459, 10, -3 }, { 29003, 10, -4 }, { 19299, 10, -4 }, { -937, 10, -3 }, { -10487, 10, -4 }, { -1175, 10, -3 }, { 4172, 10, -4 } }, y { { 7866, 10, -4 }, { -9778, 10, -4 }, { -7392, 10, -4 }, { 9088, 10, -4 }, { -4901, 10, -4 }, { 1812, 10, -4 }, { -407, 10, -3 }, { -22151, 10, -4 }, { 18647, 10, -4 }, { 15378, 10, -4 }, { -13412, 10, -4 }, { 14258, 10, -4 }, { -5347, 10, -4 }, { 3234, 10, -4 }, { -3142, 10, -4 }, { 28624, 10, -4 }, { 6674, 10, -4 }, { -7363, 10, -4 }, { -9053, 10, -4 }, { -2527, 10, -3 }, { -28844, 10, -4 }, { -23786, 10, -4 }, { 22719, 10, -4 }, { -23993, 10, -4 }, { 6959, 10, -4 }, { 2336, 10, -3 }, { 16622, 10, -4 } }, z { { 1367, 10, -4 }, { 4153, 10, -4 }, { -1023, 10, -4 }, { -3117, 10, -4 }, { -1798, 10, -4 }, { 10244, 10, -4 }, { -14196, 10, -4 }, { 2217, 10, -4 }, { 5649, 10, -4 }, { 11501, 10, -4 }, { 5, 10, -2 }, { -17535, 10, -4 }, { 2038, 10, -4 }, { 8792, 10, -4 }, { 19985, 10, -4 }, { 7114, 10, -4 }, { -16233, 10, -4 }, { -13839, 10, -4 }, { -22723, 10, -4 }, { 11685, 10, -4 }, { -5677, 10, -4 }, { 3216, 10, -4 }, { 17762, 10, -4 }, { 2428, 10, -4 }, { -24135, 10, -4 }, { -18061, 10, -4 }, { -21717, 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 "00ED66BA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 261769, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20445, 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 { "12326174 3 17774995791600637062", "12423570 1 11003403855529243342", "12524768 44 18337383967357326699", "13024252 1 13699295187302002102", "14761567 1 17761483699590510790", "14817 1 11856591008508383532", "15501101 241 18410575123597424499", "161256 15 18412545435322695757", "16945 1 18341044228601955515", "20711978 78 17846771927546343988", "21061003 4 18201709631490259722", "21922407 69 16226042250115031432", "23552423 10 17896608279844240986", "23559900 14 17622439442870261814", "241688 4 18188774933440264801", "2748010 2 18269263586829392668", "5084963 1 17825955814532441494", "528886 8 17823997811967065550", "59915604 170 16444781382641343022" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2558, 10, -1 }, { 33, 10, -1 }, { 203, 10, -2 }, { 126, 10, -2 }, { 145, 10, -2 }, { 1, 10, -2 }, { -47, 10, -2 }, { 134, 10, -2 }, { 38, 10, -2 }, { -4, 10, -1 }, { 22, 10, -2 }, { -44, 10, -2 }, { -48, 10, -2 }, { 55, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 545831, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1448, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 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 { "13", "1 -0.43", "10 -0.29", "11 -0.14", "13 0.71", "16 0.15", "2 -0.57", "23 0.15", "24 0.15", "3 0.14", "4 0.56", "5 -0.28", "6 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "4", "1 2 acceptor", "3 3 7 8 hydrophobe", "5 1 4 5 11 13 rings", "6 3 4 5 6 9 10 rings" } } }, count { heavy-atom 13, 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 } } }