PC-Compounds ::= { { id { id cid 24771 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, element { si, o, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 3, 3, 3, 4, 4, 4 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 10 }, order { double, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, conformers { { x { { 0, 10, 0 }, { 5, 10, -4 }, { -15358, 10, -4 }, { 15352, 10, -4 }, { -15387, 10, -4 }, { -24294, 10, -4 }, { -16255, 10, -4 }, { 15376, 10, -4 }, { 16249, 10, -4 }, { 24291, 10, -4 } }, y { { -1144, 10, -4 }, { -15105, 10, -4 }, { 812, 10, -3 }, { 8128, 10, -4 }, { 18099, 10, -4 }, { 2869, 10, -4 }, { 9345, 10, -4 }, { 18107, 10, -4 }, { 9354, 10, -4 }, { 2882, 10, -4 } }, z { { 3405, 10, -4 }, { -1359, 10, -4 }, { -1023, 10, -4 }, { -1023, 10, -4 }, { 347, 10, -3 }, { 2487, 10, -4 }, { -11861, 10, -4 }, { 347, 10, -3 }, { -11862, 10, -4 }, { 2488, 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 "000060C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -645, 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 8858372118364231747", "16714656 1 18121511411841564105", "20096714 4 18408040706145475608", "21015797 1 8935000394970732659", "21040471 1 18410853278353581144", "5943 1 12173671401319864746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 9466, 10, -2 }, { 176, 10, -2 }, { 137, 10, -2 }, { 78, 10, -2 }, { 0, 10, 0 }, { 41, 10, -2 }, { 12, 10, -2 }, { -77, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { 0, 10, 0 }, { 1, 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 { 14784, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 676, 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 "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 } } }