PC-Compounds ::= { { id { id cid 9228 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { o, n, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9 }, aid2 { 3, 9, 4, 9, 4, 5, 6, 7, 10, 8, 11, 8, 12, 13, 14 }, order { single, single, single, double, single, double, double, single, single, single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, conformers { { x { { -15325, 10, -4 }, { -16239, 10, -4 }, { -2515, 10, -4 }, { -3114, 10, -4 }, { 9233, 10, -4 }, { 8858, 10, -4 }, { 21086, 10, -4 }, { 20929, 10, -4 }, { -22913, 10, -4 }, { 9246, 10, -4 }, { 8856, 10, -4 }, { 30629, 10, -4 }, { 30338, 10, -4 }, { -33618, 10, -4 } }, y { { -11551, 10, -4 }, { 11095, 10, -4 }, { -6824, 10, -4 }, { 7035, 10, -4 }, { -14241, 10, -4 }, { 14335, 10, -4 }, { -6808, 10, -4 }, { 7195, 10, -4 }, { -235, 10, -4 }, { -25069, 10, -4 }, { 25184, 10, -4 }, { -12022, 10, -4 }, { 12642, 10, -4 }, { -1636, 10, -4 } }, z { { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 3, 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 "0000240C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 145437, 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 { 10267, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "16945 1 18410573985167288388", "18185500 45 18338796715165696546", "21040471 1 18266741466295956736", "23402655 69 18195790909323110053", "23552423 10 18333453148837066358", "2748010 2 18410575101900970540", "29004967 10 18334862705468891720", "5084963 1 18272373113166034002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17437, 10, -2 }, { 289, 10, -2 }, { 153, 10, -2 }, { 6, 10, -1 }, { 33, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { -24, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 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 { 386322, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 961, 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 { "14", "1 -0.28", "10 0.15", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "2 -0.57", "3 0.14", "4 0.23", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.33" } }, { 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 { "2", "5 1 2 3 4 9 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 9, 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 } } }