PC-Compounds ::= { { id { id cid 13356 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { n, n, n, n, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7 }, aid2 { 5, 13, 14, 8, 9, 10, 6, 7, 8, 11, 12, 9, 10 }, order { single, single, single, triple, triple, triple, single, double, 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 }, conformers { { x { { 777, 10, -4 }, { 31592, 10, -4 }, { -31142, 10, -4 }, { -6004, 10, -4 }, { 1654, 10, -4 }, { 15225, 10, -4 }, { -844, 10, -3 }, { 24354, 10, -4 }, { -20969, 10, -4 }, { -7046, 10, -4 }, { 14351, 10, -4 }, { 19497, 10, -4 }, { 878, 10, -3 }, { -7751, 10, -4 } }, y { { -20869, 10, -4 }, { 97, 10, -4 }, { -8521, 10, -4 }, { 26905, 10, -4 }, { -7133, 10, -4 }, { -1945, 10, -4 }, { 1136, 10, -4 }, { -812, 10, -4 }, { -4211, 10, -4 }, { 15352, 10, -4 }, { 7744, 10, -4 }, { -8695, 10, -4 }, { -26457, 10, -4 }, { -25447, 10, -4 } }, z { { 4636, 10, -4 }, { -11142, 10, -4 }, { -6829, 10, -4 }, { 1915, 10, -4 }, { 4815, 10, -4 }, { 9347, 10, -4 }, { 1096, 10, -4 }, { -2117, 10, -4 }, { -3276, 10, -4 }, { 1555, 10, -4 }, { 14391, 10, -4 }, { 16871, 10, -4 }, { 7324, 10, -4 }, { 1686, 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 "0000342C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 132353, 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 { 25373, 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 { "12423570 1 17118882289396476722", "12897270 3 18412259519355114886", "17775402 16 18187921819686051421", "21040471 1 17692800498058752040", "21293036 1 18261955261878197527", "228727 97 18333736801314632328", "23402539 116 18340194259306862014", "23552423 10 18045495309782673723", "2748010 2 17976535344953099963", "4369600 1 18337665412084500587", "449060 23 17917988421206851143", "5084963 1 18202284667381463906" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18587, 10, -2 }, { 38, 10, -1 }, { 196, 10, -2 }, { 89, 10, -2 }, { 82, 10, -2 }, { 112, 10, -2 }, { -5, 10, -2 }, { -81, 10, -2 }, { -161, 10, -2 }, { -78, 10, -2 }, { 28, 10, -2 }, { 38, 10, -2 }, { -9, 10, -2 }, { -29, 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 { 364511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1051, 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 "2012.02.08" }, value ivec { 2, 5, 3, 6, 4, 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 { "12", "1 -0.9", "10 0.49", "13 0.4", "14 0.4", "2 -0.56", "3 -0.56", "4 -0.56", "5 -0.04", "6 0.34", "7 0.13", "8 0.36", "9 0.49" } }, { 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 { 1, 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 { "5", "1 1 cation", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor" } } }, count { heavy-atom 10, 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 3 } } }