PC-Compounds ::= { { id { id cid 8035 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 5, 6, 4, 5, 9, 10, 6, 11, 12, 7, 8, 13, 14, 15, 16, 17, 18 }, order { double, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 21471, 10, -4 }, { -21453, 10, -4 }, { 5593, 10, -4 }, { -5594, 10, -4 }, { 195, 10, -2 }, { -19499, 10, -4 }, { 31007, 10, -4 }, { -31024, 10, -4 }, { 4795, 10, -4 }, { 4674, 10, -4 }, { -4627, 10, -4 }, { -4845, 10, -4 }, { 30817, 10, -4 }, { 40464, 10, -4 }, { 30259, 10, -4 }, { -30745, 10, -4 }, { -40476, 10, -4 }, { -30384, 10, -4 } }, y { { 131, 10, -2 }, { -13102, 10, -4 }, { -5176, 10, -4 }, { 5189, 10, -4 }, { 964, 10, -4 }, { -964, 10, -4 }, { -8742, 10, -4 }, { 8732, 10, -4 }, { -11253, 10, -4 }, { -11864, 10, -4 }, { 11403, 10, -4 }, { 11743, 10, -4 }, { -15243, 10, -4 }, { -3253, 10, -4 }, { -14701, 10, -4 }, { 15164, 10, -4 }, { 3232, 10, -4 }, { 14763, 10, -4 } }, z { { -364, 10, -4 }, { -327, 10, -4 }, { -362, 10, -4 }, { -32, 10, -4 }, { -42, 10, -4 }, { 32, 10, -4 }, { 613, 10, -4 }, { 482, 10, -4 }, { -9447, 10, -4 }, { 8275, 10, -4 }, { 8945, 10, -4 }, { -8785, 10, -4 }, { -8168, 10, -4 }, { 744, 10, -4 }, { 9742, 10, -4 }, { -8347, 10, -4 }, { 555, 10, -4 }, { 9572, 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 "00001F6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 55776, 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 { 10149, 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 { "11062470 55 15339111312828537585", "12932764 1 17385714790275558342", "14325111 11 18410855485908515072", "14390081 3 18341610438536028097", "19973954 147 18410013277218827361", "23552423 10 18260830431507849750", "29004967 10 16487260975657281714", "3248919 1 17274831245980037895", "5460574 1 9223232944338894853" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1529, 10, -1 }, { 519, 10, -2 }, { 119, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -1 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 279535, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 22, 2, 15, 13, 17, 8, 4, 11, 3, 9, 5, 10, 6, 20, 12, 16, 18, 7, 21, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.57", "2 -0.57", "3 0.06", "4 0.06", "5 0.45", "6 0.45", "7 0.06", "8 0.06" } }, { 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 { 3, 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 acceptor", "1 2 acceptor" } } }, 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 6 } } }