PC-Compounds ::= { { id { id cid 67940 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 }, element { f, f, f, f, f, f, f, c, c, c, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8 }, aid2 { 8, 9, 9, 9, 10, 10, 10, 9, 10, 11 }, order { single, single, 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 }, conformers { { x { { 6, 10, -4 }, { 13542, 10, -4 }, { 23514, 10, -4 }, { 1296, 10, -3 }, { -2365, 10, -3 }, { -12853, 10, -4 }, { -13469, 10, -4 }, { -7, 10, -4 }, { 12578, 10, -4 }, { -12622, 10, -4 }, { 1, 10, -4 } }, y { { 18238, 10, -4 }, { -13985, 10, -4 }, { 5386, 10, -4 }, { -1809, 10, -4 }, { 5354, 10, -4 }, { -1976, 10, -4 }, { -13935, 10, -4 }, { 5369, 10, -4 }, { -1338, 10, -4 }, { -1304, 10, -4 }, { 5732, 10, -4 } }, z { { 877, 10, -4 }, { 5013, 10, -4 }, { 4592, 10, -4 }, { -13099, 10, -4 }, { 4425, 10, -4 }, { -13076, 10, -4 }, { 5132, 10, -4 }, { 5346, 10, -4 }, { 381, 10, -4 }, { 409, 10, -4 }, { 16282, 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 "0001096400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 49763, 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 { 0, 10, 0 } }, { 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 9187272793787621086", "137420 1 11157037240604090480", "18185500 45 18408323280596773970", "21040471 1 18335709290841433009", "24536 1 18269831068105193105", "29004967 10 18409451405296585112", "5084963 1 17096941165243492915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15488, 10, -2 }, { 25, 10, -1 }, { 124, 10, -2 }, { 93, 10, -2 }, { 1, 10, -2 }, { 11, 10, -2 }, { 32, 10, -2 }, { -5, 10, -2 }, { -19, 10, -2 }, { 0, 10, 0 }, { -21, 10, -2 }, { 0, 10, 0 }, { -11, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 311395, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 917, 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 { 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 { "10", "1 -0.34", "10 1.02", "2 -0.34", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 0.34", "9 1.02" } }, { 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 { 2, 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 { "0" } } }, 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 1 } } }