PC-Compounds ::= { { id { id cid 7047 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10 }, aid2 { 3, 10, 3, 4, 5, 6, 7, 11, 9, 12, 8, 13, 8, 14, 15, 10, 16, 17 }, order { single, double, single, double, single, double, single, single, double, 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, 17 }, conformers { { x { { 11893, 10, -4 }, { 56, 10, -4 }, { 323, 10, -4 }, { -12205, 10, -4 }, { 12293, 10, -4 }, { -11835, 10, -4 }, { -24216, 10, -4 }, { -24027, 10, -4 }, { 24231, 10, -4 }, { 23486, 10, -4 }, { -12465, 10, -4 }, { 12587, 10, -4 }, { -11959, 10, -4 }, { -3367, 10, -3 }, { -33351, 10, -4 }, { 33782, 10, -4 }, { 3249, 10, -3 } }, y { { 13914, 10, -4 }, { -7077, 10, -4 }, { 7027, 10, -4 }, { -13943, 10, -4 }, { -13907, 10, -4 }, { 13807, 10, -4 }, { -6908, 10, -4 }, { 6983, 10, -4 }, { -6838, 10, -4 }, { 6942, 10, -4 }, { -24818, 10, -4 }, { -24779, 10, -4 }, { 24691, 10, -4 }, { -12247, 10, -4 }, { 12553, 10, -4 }, { -11958, 10, -4 }, { 12997, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 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 "00001B8700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 288291, 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 { 15254, 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 { "12524768 44 18340491058241802343", "12897270 3 18410574006636850255", "14325111 11 18410855460133670401", "16945 1 18410856555365960263", "18185500 45 18410854399297749895", "193761 8 15672386902074410287", "19973954 147 18411140229350108709", "21040471 1 18410856529685866244", "23402655 69 18268412557099870877", "23552423 10 18260831522424242246", "241688 4 18335420127752157720", "2748010 2 18410574015221503623", "29004967 10 18335424585933323250", "369184 2 18409445882068868979", "5084963 1 18272369763028298115", "528886 8 18411414012072034403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20081, 10, -2 }, { 353, 10, -2 }, { 165, 10, -2 }, { 61, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 1, 10, -2 }, { 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 { 442583, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1076, 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", "17 0.15", "3 0.31", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "3", "1 1 acceptor", "6 1 2 3 5 9 10 rings", "6 2 3 4 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 } } }