PC-Compounds ::= { { id { id cid 62665 }, atoms { aid { 1, 2, 3, 4 }, element { p, f, f, f } }, bonds { aid1 { 1, 1, 1 }, aid2 { 2, 3, 4 }, order { single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4 }, conformers { { x { { 0, 10, 0 }, { 9872, 10, -4 }, { 2894, 10, -4 }, { -12766, 10, -4 } }, y { { 0, 10, 0 }, { -9041, 10, -4 }, { 13069, 10, -4 }, { -4029, 10, -4 } }, z { { 6224, 10, -4 }, { -2075, 10, -4 }, { -2075, 10, -4 }, { -2075, 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 "0000F4C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 0, 10, 0 } }, { 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 8358243856870280083", "21015797 1 8502112711370534401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 6435, 10, -2 }, { 11, 10, -1 }, { 11, 10, -1 }, { 71, 10, -2 }, { 3, 10, -1 }, { 22, 10, -2 }, { -17, 10, -2 }, { -22, 10, -2 }, { 13, 10, -2 }, { -3, 10, -1 }, { 13, 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 { 997, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 471, 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 0.52", "2 -0.17", "3 -0.17", "4 -0.17" } }, { 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 4, 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 } } }