PC-Compound ::= { id { id cid 66348 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8 }, element { s, s, s, s, s, s, s, s } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 8 }, order { single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8 }, conformers { { x { { 238, 10, -4 }, { -16211, 10, -4 }, { 16548, 10, -4 }, { -23163, 10, -4 }, { 23163, 10, -4 }, { -16546, 10, -4 }, { 16212, 10, -4 }, { -241, 10, -4 } }, y { { 23163, 10, -4 }, { 16547, 10, -4 }, { 16209, 10, -4 }, { 237, 10, -4 }, { -238, 10, -4 }, { -16208, 10, -4 }, { -16547, 10, -4 }, { -23162, 10, -4 } }, z { { -5082, 10, -4 }, { 508, 10, -3 }, { 5085, 10, -4 }, { -5082, 10, -4 }, { -5084, 10, -4 }, { 5086, 10, -4 }, { 508, 10, -3 }, { -5083, 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 "0001032C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -652069, 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 { "14251711 518 18266734882032321482", "14251717 144 17690557486360447597", "15775835 57 18194971742277610340", "20651381 6 18266460004114788997", "2748010 2 18338797930514743383", "2897 32 18048878790412773548", "66348 1 18410575088958046208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19543, 10, -2 }, { 337, 10, -2 }, { 337, 10, -2 }, { 95, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 276972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 153, 10, 0 } } } } }, 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 "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "0" } }, { 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 { 16, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "0" } } }, count { heavy-atom 8, 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 } }