PC-Compounds ::= { { id { id cid 68030 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 }, element { f, f, f, f, f, c, c, c, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 6, 8 }, aid2 { 7, 7, 7, 8, 8, 7, 8, 9, 10, 11 }, order { single, single, 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, 11 }, conformers { { x { { 11068, 10, -4 }, { 13166, 10, -4 }, { 21341, 10, -4 }, { -15162, 10, -4 }, { -25325, 10, -4 }, { -207, 10, -3 }, { 10961, 10, -4 }, { -13979, 10, -4 }, { -343, 10, -3 }, { -1676, 10, -4 }, { -13346, 10, -4 } }, y { { -12303, 10, -4 }, { 1199, 10, -4 }, { 6779, 10, -4 }, { -11956, 10, -4 }, { 7271, 10, -4 }, { 7383, 10, -4 }, { 666, 10, -4 }, { 962, 10, -4 }, { 6842, 10, -4 }, { 18016, 10, -4 }, { 1319, 10, -4 } }, z { { 3894, 10, -4 }, { -1315, 10, -3 }, { 6282, 10, -4 }, { 972, 10, -4 }, { 972, 10, -4 }, { 3847, 10, -4 }, { 157, 10, -4 }, { -2973, 10, -4 }, { 14707, 10, -4 }, { 1247, 10, -4 }, { -13883, 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 "000109BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 68045, 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 { "20096714 4 18411136926673238945", "21040471 1 18336267859991515793", "24536 1 17313108561520970027", "29004967 10 18410294726451835441", "5460574 1 8070028887051050241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12827, 10, -2 }, { 273, 10, -2 }, { 103, 10, -2 }, { 81, 10, -2 }, { 73, 10, -2 }, { 23, 10, -2 }, { -21, 10, -2 }, { -34, 10, -2 }, { 9, 10, -2 }, { 9, 10, -2 }, { 16, 10, -2 }, { -3, 10, -1 }, { -2, 10, -2 }, { 4, 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 { 245122, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 796, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.34", "2 -0.34", "3 -0.34", "4 -0.34", "5 -0.34", "7 1.02", "8 0.68" } }, { 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 { 2, 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 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 } } }