PC-Compounds ::= { { id { id cid 59247844 }, 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 }, element { f, o, o, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 7, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12 }, aid2 { 11, 13, 23, 13, 6, 10, 12, 6, 9, 8, 9, 14, 15, 11, 16, 17, 10, 18, 21, 22, 13, 19, 20 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 47502, 10, -4 }, { -45234, 10, -4 }, { -27622, 10, -4 }, { -12614, 10, -4 }, { 2913, 10, -4 }, { -10262, 10, -4 }, { 23682, 10, -4 }, { 28853, 10, -4 }, { 8704, 10, -4 }, { -1044, 10, -4 }, { 43967, 10, -4 }, { -26093, 10, -4 }, { -32751, 10, -4 }, { 26467, 10, -4 }, { 28315, 10, -4 }, { 24277, 10, -4 }, { 25911, 10, -4 }, { -75, 10, -3 }, { -31747, 10, -4 }, { -25706, 10, -4 }, { 47555, 10, -4 }, { 48984, 10, -4 }, { -49508, 10, -4 } }, y { { -10193, 10, -4 }, { -10508, 10, -4 }, { -10944, 10, -4 }, { 5712, 10, -4 }, { 15346, 10, -4 }, { 14533, 10, -4 }, { 5457, 10, -4 }, { -5624, 10, -4 }, { 6902, 10, -4 }, { 645, 10, -4 }, { -6927, 10, -4 }, { 2575, 10, -4 }, { -6975, 10, -4 }, { 3353, 10, -4 }, { 15027, 10, -4 }, { -15164, 10, -4 }, { -3607, 10, -4 }, { -6629, 10, -4 }, { 11936, 10, -4 }, { -1949, 10, -4 }, { -14853, 10, -4 }, { 2429, 10, -4 }, { -16615, 10, -4 } }, z { { 7255, 10, -4 }, { 2756, 10, -4 }, { -11593, 10, -4 }, { 4334, 10, -4 }, { -7018, 10, -4 }, { -5516, 10, -4 }, { 2931, 10, -4 }, { -6269, 10, -4 }, { 2043, 10, -4 }, { 94, 10, -2 }, { -5459, 10, -4 }, { 8343, 10, -4 }, { -1207, 10, -4 }, { 13328, 10, -4 }, { 243, 10, -4 }, { -3378, 10, -4 }, { -16637, 10, -4 }, { 17389, 10, -4 }, { 8746, 10, -4 }, { 18302, 10, -4 }, { -12086, 10, -4 }, { -8097, 10, -4 }, { -3621, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03880CE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 60173, 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 { 20355, 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 { "100836 57 9367344851429313594", "10465860 250 16988846072762136307", "11543360 7 14490480819360695002", "11769659 78 18131348639338226477", "12032990 46 18187932819376552945", "12251169 10 14979955882380583248", "124424 183 16630527315324333673", "13675066 3 15698002899225063704", "13690532 89 18334579061491699907", "14123260 362 8142082100043124638", "14911166 2 17240485831412385761", "17834072 8 18335132078040249637", "18186145 218 15936415558594355260", "200 152 17821727217656119446", "20112054 13 12103852258579962979", "20300324 65 13334741249483173623", "20645476 183 14851890291373704496", "20653085 51 12613050399944294868", "20671657 53 18040719181574306340", "20828058 44 17846781771875078498", "21119208 17 15068343419114795538", "21293036 1 16877946061319441800", "22485316 2 18342457002549478690", "23402539 116 17895192156649934348", "4028521 119 11314300668114355655", "76465 3 18334570205833696466", "83771 10 18413109459107650820" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23358, 10, -2 }, { 835, 10, -2 }, { 129, 10, -2 }, { 96, 10, -2 }, { 323, 10, -2 }, { 12, 10, -2 }, { -1, 10, -2 }, { -485, 10, -2 }, { 35, 10, -2 }, { -23, 10, -2 }, { -26, 10, -2 }, { -3, 10, -2 }, { -1, 10, -2 }, { -2, 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 { 466535, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1385, 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, 128, 95, 27, 25, 65, 122, 5, 117, 23, 32, 21, 96, 77, 114, 14, 126, 37, 7, 42, 64, 83, 105, 85, 123, 48, 70, 4, 11, 104, 90, 59, 71, 89, 74, 93, 100, 38, 34, 40, 91, 106, 51, 29, 118, 6, 52, 56, 94, 68, 41, 99, 60, 18, 49, 72, 22, 33, 75, 31, 46, 73, 66, 120, 50, 36, 20, 112, 58, 2, 88, 30, 87, 111, 45, 102, 10, 101, 17, 16, 57, 24, 53, 80, 35, 116, 26, 61, 39, 84, 119, 19, 47, 9, 108, 62, 13, 92, 8, 43, 76, 12, 98, 28, 124, 82, 78, 44, 97, 15, 86, 63, 54, 3, 107, 109, 69, 129, 113, 121, 125, 81, 55, 103, 127, 110, 67, 115, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.34", "10 -0.3", "11 0.34", "12 0.32", "13 0.66", "18 0.15", "2 -0.65", "23 0.5", "3 -0.57", "4 0.31", "5 -0.23", "6 -0.42", "7 0.18", "9 0.05" } }, { 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 { "4", "1 2 acceptor", "1 3 acceptor", "3 2 3 13 anion", "5 4 5 6 9 10 rings" } } }, count { heavy-atom 13, 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 } } }