PC-Compound ::= { id { id cid 439199 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 9, 9, 10, 10, 10 }, aid2 { 7, 8, 6, 8, 13, 7, 10, 16, 9, 20, 21, 7, 11, 12, 9, 14, 15, 17, 18, 19 }, order { double, double, single, single, single, 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, 19, 20, 21 }, conformers { { x { { 16004, 10, -4 }, { -14152, 10, -4 }, { -6507, 10, -4 }, { 268, 10, -2 }, { -39356, 10, -4 }, { 6223, 10, -4 }, { 16573, 10, -4 }, { -15779, 10, -4 }, { -28067, 10, -4 }, { 3826, 10, -3 }, { 5404, 10, -4 }, { 9141, 10, -4 }, { -8641, 10, -4 }, { -30039, 10, -4 }, { -26079, 10, -4 }, { 26575, 10, -4 }, { 40453, 10, -4 }, { 36327, 10, -4 }, { 46755, 10, -4 }, { -41488, 10, -4 }, { -47621, 10, -4 } }, y { { -116, 10, -2 }, { 13761, 10, -4 }, { -7101, 10, -4 }, { 5535, 10, -4 }, { 3199, 10, -4 }, { -2972, 10, -4 }, { -3602, 10, -4 }, { 1647, 10, -4 }, { -5618, 10, -4 }, { 675, 10, -3 }, { 7168, 10, -4 }, { -9843, 10, -4 }, { -1703, 10, -3 }, { -14505, 10, -4 }, { -8864, 10, -4 }, { 11464, 10, -4 }, { 1737, 10, -3 }, { 2088, 10, -4 }, { 1851, 10, -4 }, { 5741, 10, -4 }, { -1601, 10, -4 } }, z { { -8629, 10, -4 }, { -294, 10, -4 }, { 6583, 10, -4 }, { 2774, 10, -4 }, { -3702, 10, -4 }, { 11707, 10, -4 }, { 679, 10, -4 }, { 937, 10, -4 }, { -4102, 10, -4 }, { -5951, 10, -4 }, { 15747, 10, -4 }, { 19703, 10, -4 }, { 684, 10, -3 }, { 1982, 10, -4 }, { -14368, 10, -4 }, { 11017, 10, -4 }, { -7285, 10, -4 }, { -15642, 10, -4 }, { -1129, 10, -4 }, { 5937, 10, -4 }, { -7237, 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 "0006B39F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 100419, 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 { 30446, 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 17675922109956599501", "12251169 10 11386371451896129000", "12897270 3 18201999949461734562", "12932764 1 16630232641665026849", "14390081 3 17749105569578548305", "15310529 11 18060416872213841735", "15775835 57 16950279624228172476", "170605 34 17821445755326940594", "177051 138 11599710805915540741", "20201158 50 18344148098319020218", "20871999 31 18340755049124219119", "21119208 17 18131634495266098724", "21293036 1 18333447664422149235", "22485316 2 13398631640926831492", "23402539 116 18335128821785093550", "23552423 10 18125722292484491203", "528716 315 18341896328902435039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17911, 10, -2 }, { 619, 10, -2 }, { 103, 10, -2 }, { 9, 10, -1 }, { 21, 10, -2 }, { 11, 10, -2 }, { -6, 10, -2 }, { 16, 10, -1 }, { 161, 10, -2 }, { -4, 10, -2 }, { 4, 10, -2 }, { -23, 10, -2 }, { -16, 10, -2 }, { -4, 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 { 334424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1116, 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 "2010.05.05" }, value ivec { 1, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "14", "1 -0.57", "10 0.3", "13 0.37", "16 0.37", "2 -0.57", "20 0.36", "21 0.36", "3 -0.73", "4 -0.73", "5 -0.99", "6 0.36", "7 0.57", "8 0.57", "9 0.33" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor" } } }, 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 4 } }