PC-Compounds ::= { { id { id cid 10707 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, o, o, o, n, n, c, c, c, c, c, c, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 5, 6, 5, 6, 7, 8, 8, 9, 10, 11, 13, 12, 14, 12, 15, 16 }, order { single, single, double, double, single, single, single, double, double, single, single, single, single, double, 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 { { 15563, 10, -4 }, { 1556, 10, -3 }, { 15558, 10, -4 }, { 15564, 10, -4 }, { 104, 10, -2 }, { 104, 10, -2 }, { -176, 10, -3 }, { -176, 10, -3 }, { -13841, 10, -4 }, { -1384, 10, -3 }, { -25922, 10, -4 }, { -25921, 10, -4 }, { -14007, 10, -4 }, { -14006, 10, -4 }, { -35329, 10, -4 }, { -35328, 10, -4 } }, y { { 17522, 10, -4 }, { -1752, 10, -3 }, { 17522, 10, -4 }, { -17521, 10, -4 }, { 1438, 10, -3 }, { -1438, 10, -3 }, { 6974, 10, -4 }, { -6974, 10, -4 }, { 13946, 10, -4 }, { -13948, 10, -4 }, { 6974, 10, -4 }, { -6974, 10, -4 }, { 24819, 10, -4 }, { -24821, 10, -4 }, { 12403, 10, -4 }, { -12404, 10, -4 } }, z { { 10973, 10, -4 }, { -10977, 10, -4 }, { -10979, 10, -4 }, { 10976, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 7, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -6, 10, -4 }, { 1, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { -11, 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 "000029D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 415964, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35686, 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 18126278636672618759", "14128692 85 18269001903156953703", "161256 15 18410866472819960703", "16945 1 18410575084874068995", "18185500 45 17902516986749342147", "20511035 2 18411975832839453445", "20645476 183 17028527657878014532", "20653091 64 18335144159081594227", "20871998 184 17117203343640807820", "21040471 1 18050567644626104933", "23552423 10 18333735736389544319", "241688 4 18190459355331833745", "2748010 2 18408884027812175661", "5084963 1 17840324533110914381", "7364860 26 18201720651949046915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21352, 10, -2 }, { 301, 10, -2 }, { 228, 10, -2 }, { 9, 10, -1 }, { 128, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -115, 10, -2 }, { 0, 10, 0 }, { -51, 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 "2012.11.26" }, value fval { 449354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1204, 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 } } } } }, 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 -0.52", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "2 -0.52", "3 -0.52", "4 -0.52", "5 0.91", "6 0.91", "7 0.13", "8 0.13", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 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 { "7", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 } } }