PC-Compounds ::= { { id { id cid 2879 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 8 }, aid2 { 7, 16, 3, 4, 8, 5, 9, 6, 10, 7, 11, 7, 12, 13, 14, 15 }, order { single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -27722, 10, -4 }, { 13786, 10, -4 }, { 681, 10, -3 }, { 6814, 10, -4 }, { -7139, 10, -4 }, { -7135, 10, -4 }, { -14111, 10, -4 }, { 28697, 10, -4 }, { 12129, 10, -4 }, { 12136, 10, -4 }, { -12457, 10, -4 }, { -12511, 10, -4 }, { 3265, 10, -3 }, { 32654, 10, -4 }, { 32451, 10, -4 }, { -30869, 10, -4 } }, y { { -3, 10, -4 }, { -2, 10, -4 }, { -12081, 10, -4 }, { 12079, 10, -4 }, { -12077, 10, -4 }, { 12081, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { -21558, 10, -4 }, { 21556, 10, -4 }, { -21554, 10, -4 }, { 21524, 10, -4 }, { 878, 10, -3 }, { -8828, 10, -4 }, { 42, 10, -4 }, { -9206, 10, -4 } }, z { { 3, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { -15, 10, -4 }, { -17, 10, -4 }, { -7, 10, -4 }, { -6, 10, -4 }, { 5216, 10, -4 }, { 514, 10, -3 }, { -10283, 10, -4 }, { 4, 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 "00000B3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 178312, 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 { 10148, 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 { "16714656 1 18410857663683748550", "16945 1 18410573985214748166", "18185500 45 18410570708117888510", "21040471 1 18410856572556365958", "23235685 24 18410852165909429216", "23402655 69 18195226842810119093", "23552423 10 18044093677538965702", "2748010 2 18122343750781133038", "29004967 10 18261118460583438393", "5084963 1 18272089391921492488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15877, 10, -2 }, { 313, 10, -2 }, { 136, 10, -2 }, { 6, 10, -1 }, { 37, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -6, 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 { 327619, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 926, 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 { "13", "1 -0.53", "10 0.15", "11 0.15", "12 0.15", "16 0.45", "2 -0.14", "3 -0.15", "4 -0.15", "5 -0.15", "6 -0.15", "7 0.08", "8 0.14", "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 { "2", "1 1 donor", "6 2 3 4 5 6 7 rings" } } }, 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 2 } } }