PC-Compounds ::= { { id { id cid 24816 }, atoms { aid { 1, 2, 3, 4, 5 }, element { cl, cl, cl, cl, si } }, bonds { aid1 { 1, 2, 3, 4 }, aid2 { 5, 5, 5, 5 }, order { single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5 }, conformers { { x { { 2563, 10, -4 }, { 14504, 10, -4 }, { -18192, 10, -4 }, { 1127, 10, -4 }, { -2, 10, -4 } }, y { { -13559, 10, -4 }, { 14142, 10, -4 }, { 8785, 10, -4 }, { -9372, 10, -4 }, { 4, 10, -4 } }, z { { 14872, 10, -4 }, { 1169, 10, -4 }, { 1915, 10, -4 }, { -17957, 10, -4 }, { 1, 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 "000060F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 22578, 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 { "137420 1 12053239144135099789", "16714656 1 10870898504983205393", "24536 1 11894096286645735200", "5943 1 15516201661885317120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12859, 10, -2 }, { 17, 10, -1 }, { 17, 10, -1 }, { 17, 10, -1 }, { 66, 10, -2 }, { 9, 10, -2 }, { 45, 10, -2 }, { 94, 10, -2 }, { -17, 10, -2 }, { -45, 10, -2 }, { -28, 10, -2 }, { -21, 10, -2 }, { -103, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 186995, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 964, 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 -0.37", "2 -0.37", "3 -0.37", "4 -0.37", "5 1.48" } }, { 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 } } }