PC-Compounds ::= { { id { id cid 8424 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, element { o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10 }, aid2 { 9, 25, 3, 4, 10, 5, 7, 11, 6, 8, 12, 6, 13, 14, 15, 16, 9, 17, 18, 9, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 7, below 11, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 8, below 12, parity any, type tetrahedral } }, 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, 21, 22, 23, 24, 25 }, conformers { { x { { 29976, 10, -4 }, { -10091, 10, -4 }, { -5894, 10, -4 }, { -5832, 10, -4 }, { -9705, 10, -4 }, { -9665, 10, -4 }, { 9371, 10, -4 }, { 9439, 10, -4 }, { 1683, 10, -3 }, { -2443, 10, -3 }, { -10608, 10, -4 }, { -10497, 10, -4 }, { -2829, 10, -4 }, { -19761, 10, -4 }, { -19703, 10, -4 }, { -277, 10, -3 }, { 13163, 10, -4 }, { 11721, 10, -4 }, { 11792, 10, -4 }, { 1328, 10, -3 }, { 17866, 10, -4 }, { -27107, 10, -4 }, { -2706, 10, -3 }, { -30705, 10, -4 }, { 34379, 10, -4 } }, y { { 63, 10, -4 }, { 59, 10, -4 }, { -11518, 10, -4 }, { 11527, 10, -4 }, { -7717, 10, -4 }, { 759, 10, -3 }, { -12735, 10, -4 }, { 12681, 10, -4 }, { -65, 10, -4 }, { 113, 10, -4 }, { -20885, 10, -4 }, { 20953, 10, -4 }, { -11854, 10, -4 }, { -11352, 10, -4 }, { 11252, 10, -4 }, { 11612, 10, -4 }, { -21319, 10, -4 }, { -14898, 10, -4 }, { 14949, 10, -4 }, { 21188, 10, -4 }, { -79, 10, -4 }, { -8633, 10, -4 }, { 8938, 10, -4 }, { 82, 10, -4 }, { -8139, 10, -4 } }, z { { -339, 10, -3 }, { -8764, 10, -4 }, { -642, 10, -4 }, { -518, 10, -4 }, { 13708, 10, -4 }, { 13791, 10, -4 }, { -2405, 10, -4 }, { -2268, 10, -4 }, { 2042, 10, -4 }, { -11554, 10, -4 }, { -3821, 10, -4 }, { -3596, 10, -4 }, { 21157, 10, -4 }, { 16131, 10, -4 }, { 16251, 10, -4 }, { 21284, 10, -4 }, { 3281, 10, -4 }, { -12916, 10, -4 }, { -12759, 10, -4 }, { 3502, 10, -4 }, { 12957, 10, -4 }, { -17584, 10, -4 }, { -1749, 10, -3 }, { -2582, 10, -4 }, { -579, 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 "000020E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 201761, 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 { 20297, 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 { "12138202 97 17240196647017221647", "12423570 1 11177152080185180979", "13024252 1 15068626014972287080", "137420 1 11436096530381456761", "14128692 85 17630869689791265007", "15557651 10 16226586538361608077", "16945 1 18338780278378498477", "20653091 64 15551326042403903751", "21040471 1 16298650725242867717", "21922407 69 17060622178922802490", "241688 4 17907008483090047514", "29004967 10 18409448098240325771", "369184 2 16660365896016980832", "5084963 1 17917710197441008556", "528886 8 18339062831545007277", "68250623 7 17910116811299637559" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19494, 10, -2 }, { 274, 10, -2 }, { 134, 10, -2 }, { 122, 10, -2 }, { 119, 10, -2 }, { 0, 10, 0 }, { -31, 10, -2 }, { -1, 10, -2 }, { 82, 10, -2 }, { 6, 10, -2 }, { -6, 10, -2 }, { -72, 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 { 401467, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1145, 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 "2010.07.16" }, 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 { "7", "1 -0.68", "10 0.27", "2 -0.81", "25 0.4", "3 0.27", "4 0.27", "9 0.28" } }, { 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 { 12, 10, -1 } }, { 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 1 donor", "1 2 cation", "8 2 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }