PC-Compounds ::= { { id { id cid 7045 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10 }, aid2 { 3, 9, 4, 10, 4, 5, 6, 7, 11, 8, 12, 8, 13, 14, 10, 15, 16 }, order { single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, conformers { { x { { 1194, 10, -3 }, { 1194, 10, -3 }, { 375, 10, -4 }, { 375, 10, -4 }, { -11796, 10, -4 }, { -11795, 10, -4 }, { -2392, 10, -3 }, { -2392, 10, -3 }, { 234, 10, -2 }, { 234, 10, -2 }, { -11944, 10, -4 }, { -11942, 10, -4 }, { -33295, 10, -4 }, { -33294, 10, -4 }, { 32563, 10, -4 }, { 32562, 10, -4 } }, y { { 13892, 10, -4 }, { -13892, 10, -4 }, { 7035, 10, -4 }, { -7034, 10, -4 }, { 13809, 10, -4 }, { -1381, 10, -3 }, { 6934, 10, -4 }, { -6935, 10, -4 }, { 6847, 10, -4 }, { -6847, 10, -4 }, { 24691, 10, -4 }, { -24691, 10, -4 }, { 1241, 10, -3 }, { -12411, 10, -4 }, { 12613, 10, -4 }, { -12614, 10, -4 } }, z { { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001B8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 300314, 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 { 20339, 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 { "12897270 3 18410574015242615597", "14325111 11 18410856563945559713", "16945 1 18410856559681987591", "18185500 45 18339359793920664007", "193761 8 15744725193721060807", "19973954 147 18410858758684241569", "21040471 1 18410856538244171812", "23402655 69 18268412561415943669", "23552423 10 18260831526719190062", "241688 4 18408039598080810737", "2748010 2 18410855481618822695", "29004967 10 18334299794085799498", "369184 2 18410853261242069363", "5084963 1 18272088292362333531", "528886 8 18411414016382793475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19583, 10, -2 }, { 347, 10, -2 }, { 161, 10, -2 }, { 6, 10, -1 }, { 2, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -7, 10, -2 }, { 0, 10, 0 }, { -2, 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 { 43229, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1041, 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 { "16", "1 -0.62", "10 0.16", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "2 -0.62", "3 0.31", "4 0.31", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.16" } }, { 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 { "4", "1 1 acceptor", "1 2 acceptor", "6 1 2 3 4 9 10 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 10, 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 } } }