PC-Compounds ::= { { id { id cid 66762 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 8, 9, 10, 10, 10 }, aid2 { 7, 9, 8, 9, 6, 17, 18, 7, 19, 20, 6, 7, 8, 11, 12, 13, 10, 14, 15, 16 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, 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, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, conformers { { x { { 11109, 10, -4 }, { 1301, 10, -3 }, { -30448, 10, -4 }, { -10097, 10, -4 }, { -8553, 10, -4 }, { -23224, 10, -4 }, { -2204, 10, -4 }, { -361, 10, -4 }, { 18009, 10, -4 }, { 32759, 10, -4 }, { -27406, 10, -4 }, { -25319, 10, -4 }, { -4338, 10, -4 }, { 37701, 10, -4 }, { 35298, 10, -4 }, { 3663, 10, -3 }, { -28752, 10, -4 }, { -26891, 10, -4 }, { -14334, 10, -4 }, { -1689, 10, -3 } }, y { { -10615, 10, -4 }, { 1336, 10, -3 }, { 5751, 10, -4 }, { -21063, 10, -4 }, { 2837, 10, -4 }, { 4241, 10, -4 }, { -93, 10, -2 }, { 13939, 10, -4 }, { 95, 10, -3 }, { -1, 10, -2 }, { -4213, 10, -4 }, { 13026, 10, -4 }, { 23966, 10, -4 }, { -864, 10, -4 }, { -8944, 10, -4 }, { 8705, 10, -4 }, { -2361, 10, -4 }, { 1385, 10, -3 }, { -23103, 10, -4 }, { -21562, 10, -4 } }, z { { -796, 10, -4 }, { 722, 10, -4 }, { -809, 10, -3 }, { 1089, 10, -4 }, { 2643, 10, -4 }, { 4576, 10, -4 }, { 963, 10, -4 }, { 2433, 10, -4 }, { -811, 10, -4 }, { -2729, 10, -4 }, { 10146, 10, -4 }, { 10803, 10, -4 }, { 3648, 10, -4 }, { 7001, 10, -4 }, { -8656, 10, -4 }, { -7952, 10, -4 }, { -1402, 10, -3 }, { -13154, 10, -4 }, { 10096, 10, -4 }, { -6452, 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 "000104CA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 366715, 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 { 30582, 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 { "12423570 1 9115279744634353112", "14325111 11 18410295795861833617", "14911166 2 18411984650238572244", "15310529 11 16877942724303971672", "16945 1 18411987948694314600", "193761 8 17907299110584238480", "21040471 1 18410857676347201856", "21293036 1 18410573985204328829", "23235685 24 18412825767853994952", "23402655 69 18195231236477312181", "23552423 10 18117281578130698892", "2748010 2 18196939000687238184", "29004967 10 18335149652176116649", "5084963 1 18131067104290190945", "528886 8 18411416172683359377" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18587, 10, -2 }, { 392, 10, -2 }, { 157, 10, -2 }, { 68, 10, -2 }, { 56, 10, -2 }, { 51, 10, -2 }, { 3, 10, -2 }, { -54, 10, -2 }, { 72, 10, -2 }, { -25, 10, -2 }, { -9, 10, -2 }, { -22, 10, -2 }, { -6, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 379614, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 104, 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 { 2, 1, 4, 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 { "15", "1 -0.62", "10 0.14", "13 0.15", "17 0.36", "18 0.36", "19 0.4", "2 -0.62", "20 0.4", "3 -0.99", "4 -0.9", "5 -0.14", "6 0.41", "7 0.41", "8 0.16", "9 0.48" } }, { 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 { 1, 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 { "6", "1 3 cation", "1 3 donor", "1 4 donor", "3 1 2 9 cation", "3 1 4 7 cation", "6 1 2 5 7 8 9 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 3 } } }