PC-Compounds ::= { { id { id cid 17607 }, atoms { aid { 1, 2, 3, 4, 5 }, element { s, f, f, o, o } }, bonds { aid1 { 1, 1, 1, 1 }, aid2 { 2, 3, 4, 5 }, order { single, single, double, double } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5 }, conformers { { x { { 0, 10, 0 }, { -43, 10, -4 }, { 47, 10, -4 }, { 12737, 10, -4 }, { -1274, 10, -3 } }, y { { 0, 10, 0 }, { -12677, 10, -4 }, { 12681, 10, -4 }, { -46, 10, -4 }, { 43, 10, -4 } }, z { { -1059, 10, -4 }, { 8444, 10, -4 }, { 844, 10, -3 }, { -7915, 10, -4 }, { -791, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000044C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 866, 10, -3 } }, { 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 { "139733 1 15791731901352417207", "21015797 1 9293844684881264742", "5943 1 10925784531961118748" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 8046, 10, -2 }, { 114, 10, -2 }, { 107, 10, -2 }, { 101, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { 46, 10, -2 }, { 0, 10, 0 }, { -46, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 135178, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 549, 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 { "5", "1 1.7", "2 -0.2", "3 -0.2", "4 -0.65", "5 -0.65" } }, { 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 } } }