PC-Compounds ::= { { id { id cid 9868 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8 }, element { f, f, f, c, c, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5 }, aid2 { 4, 4, 4, 5, 6, 7, 8 }, order { single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8 }, conformers { { x { { 4942, 10, -4 }, { 4939, 10, -4 }, { 4935, 10, -4 }, { 114, 10, -4 }, { -1493, 10, -3 }, { -1878, 10, -3 }, { -18777, 10, -4 }, { -18779, 10, -4 } }, y { { -5595, 10, -4 }, { 12579, 10, -4 }, { -6985, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 4545, 10, -4 }, { 5675, 10, -4 }, { -10218, 10, -4 } }, z { { -11293, 10, -4 }, { 804, 10, -4 }, { 10493, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { 9171, 10, -4 }, { -8528, 10, -4 }, { -657, 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 "0000268C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 30147, 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 { "21015797 1 12140341390009024271", "5943 1 11287311540107211265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 8108, 10, -2 }, { 121, 10, -2 }, { 93, 10, -2 }, { 93, 10, -2 }, { 66, 10, -2 }, { 25, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -1 }, { 2, 10, -2 }, { -2, 10, -1 }, { -25, 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 { 146003, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 534, 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 { "4", "1 -0.34", "2 -0.34", "3 -0.34", "4 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 { 0, 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 5, 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 } } }