PC-Compounds ::= { { id { id cid 70553929 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14 }, aid2 { 5, 11, 13, 26, 13, 6, 7, 10, 8, 9, 8, 15, 9, 16, 17, 18, 13, 14, 12, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -32449, 10, -4 }, { 24448, 10, -4 }, { 44264, 10, -4 }, { 8938, 10, -4 }, { -18878, 10, -4 }, { 113, 10, -3 }, { 2836, 10, -4 }, { -12777, 10, -4 }, { -11071, 10, -4 }, { 23436, 10, -4 }, { -39518, 10, -4 }, { -52344, 10, -4 }, { 32081, 10, -4 }, { 29905, 10, -4 }, { 5735, 10, -4 }, { 878, 10, -3 }, { -18489, 10, -4 }, { -15769, 10, -4 }, { -33728, 10, -4 }, { -41844, 10, -4 }, { -58546, 10, -4 }, { -50184, 10, -4 }, { -58084, 10, -4 }, { 40699, 10, -4 }, { 24451, 10, -4 }, { 2986, 10, -3 } }, y { { -3976, 10, -4 }, { 1799, 10, -3 }, { 7945, 10, -4 }, { -4194, 10, -4 }, { -4041, 10, -4 }, { -342, 10, -4 }, { -7968, 10, -4 }, { -266, 10, -4 }, { -7892, 10, -4 }, { -429, 10, -3 }, { 556, 10, -3 }, { 933, 10, -3 }, { 7541, 10, -4 }, { -15396, 10, -4 }, { 2576, 10, -4 }, { -1099, 10, -3 }, { 2531, 10, -4 }, { -1084, 10, -3 }, { 14769, 10, -4 }, { 1129, 10, -4 }, { 47, 10, -3 }, { 13652, 10, -4 }, { 16567, 10, -4 }, { -15828, 10, -4 }, { -24446, 10, -4 }, { 25889, 10, -4 } }, z { { 2465, 10, -4 }, { 5248, 10, -4 }, { 469, 10, -4 }, { -7, 10, -2 }, { 1428, 10, -4 }, { -11597, 10, -4 }, { 11263, 10, -4 }, { -10535, 10, -4 }, { 12328, 10, -4 }, { -1813, 10, -4 }, { -5453, 10, -4 }, { 1651, 10, -4 }, { 1252, 10, -4 }, { -6006, 10, -4 }, { -21007, 10, -4 }, { 19853, 10, -4 }, { -19337, 10, -4 }, { 21671, 10, -4 }, { -6889, 10, -4 }, { -15199, 10, -4 }, { 3369, 10, -4 }, { 11478, 10, -4 }, { -4204, 10, -4 }, { -7035, 10, -4 }, { -8536, 10, -4 }, { 738, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434914900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 44526, 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 { 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 { "11031198 65 18340210777835445972", "11132069 177 17240483602662118575", "11471102 20 18343302557087677542", "11543360 7 18059564832765681967", "12119455 92 18410004451245514174", "12251169 10 15936410056814783733", "12500047 106 18337954592238165771", "13538477 17 16702013210349585270", "13675066 3 17894920607368992359", "13760787 19 17704067404552393047", "13760787 5 16415489237541983519", "14252887 29 13190330250024997616", "14993402 34 16343985822896660817", "15375462 189 13623529086435518569", "17834072 33 18272926150936394519", "17846911 113 17240479212867763015", "18186145 218 18187079529634006391", "19026448 4 18411426115633064579", "19026448 5 18131345298270609647", "20645476 183 17274815904330600439", "20645477 56 18334015008206255127", "20645477 70 18130509630378270638", "20871999 31 17774991441157592791", "21119208 17 17346600793947189516", "22854114 59 17603304839136557061", "23402539 116 18261664956464498591", "23402655 69 18130787858317058813", "23557571 272 18263092161512919875", "23559900 14 17822019692355714494", "276578 36 16877657942038887258", "4047638 21 18408888412583407667", "53812653 166 17821444664199434497", "69090 78 18335135410423512399", "7364860 26 17896307022454017306", "8272917 22 18059581230460526166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27051, 10, -2 }, { 827, 10, -2 }, { 126, 10, -2 }, { 107, 10, -2 }, { 569, 10, -2 }, { 15, 10, -2 }, { 2, 10, -2 }, { 307, 10, -2 }, { -12, 10, -2 }, { -84, 10, -2 }, { -19, 10, -2 }, { 5, 10, -2 }, { -14, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 559365, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1553, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 4, 3, 17, 8, 13, 14, 21, 15, 18, 20, 19, 10, 2, 5, 9, 7, 11, 6, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 -0.01", "11 0.28", "13 0.71", "14 -0.3", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.65", "24 0.15", "25 0.15", "26 0.5", "3 -0.57", "4 0.03", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.15", "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 { 4, 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 13 anion", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 14, 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 } } }