PC-Compounds ::= { { id { id cid 24387 }, atoms { aid { 1, 2, 3, 4 }, element { cl, cl, cl, p } }, bonds { aid1 { 1, 2, 3 }, aid2 { 4, 4, 4 }, order { single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4 }, conformers { { x { { -9467, 10, -4 }, { -8841, 10, -4 }, { 18312, 10, -4 }, { -4, 10, -4 } }, y { { 15677, 10, -4 }, { -16037, 10, -4 }, { 361, 10, -4 }, { -2, 10, -4 } }, z { { 257, 10, -3 }, { 2571, 10, -4 }, { 2568, 10, -4 }, { -7709, 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 "00005F4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1, 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 { "139733 1 11638827585187785222", "16714656 1 8916826554453741646", "20096714 4 9988412897608486396", "5943 1 16049831514254344565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 9178, 10, -2 }, { 189, 10, -2 }, { 189, 10, -2 }, { 87, 10, -2 }, { 19, 10, -2 }, { 111, 10, -2 }, { 12, 10, -2 }, { -111, 10, -2 }, { -33, 10, -2 }, { -19, 10, -2 }, { -33, 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 { 11633, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 772, 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 -0.21", "2 -0.21", "3 -0.21", "4 0.63" } }, { 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 } } }