PC-Compounds ::= { { id { id cid 93072 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 10, 17, 11, 20, 10, 11, 12, 8, 12, 16, 12, 18, 19, 9, 10, 13, 11, 14, 15 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 13, parity clockwise, 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 }, conformers { { x { { -19106, 10, -4 }, { 3381, 10, -3 }, { -761, 10, -3 }, { 22586, 10, -4 }, { -20273, 10, -4 }, { -5177, 10, -4 }, { -17783, 10, -4 }, { -261, 10, -4 }, { 14162, 10, -4 }, { -9163, 10, -4 }, { 23652, 10, -4 }, { -14835, 10, -4 }, { -799, 10, -4 }, { 17932, 10, -4 }, { 1445, 10, -3 }, { -2074, 10, -4 }, { -24728, 10, -4 }, { -13177, 10, -4 }, { -24664, 10, -4 }, { 40009, 10, -4 } }, y { { -15293, 10, -4 }, { 2915, 10, -4 }, { -28462, 10, -4 }, { 11049, 10, -4 }, { 13338, 10, -4 }, { 6057, 10, -4 }, { 24953, 10, -4 }, { -5561, 10, -4 }, { -874, 10, -3 }, { -17638, 10, -4 }, { 2784, 10, -4 }, { 14597, 10, -4 }, { -3387, 10, -4 }, { -17452, 10, -4 }, { -11177, 10, -4 }, { 7611, 10, -4 }, { -23212, 10, -4 }, { 25838, 10, -4 }, { 32014, 10, -4 }, { 10351, 10, -4 } }, z { { 8858, 10, -4 }, { 8071, 10, -4 }, { -5562, 10, -4 }, { -9908, 10, -4 }, { -1158, 10, -3 }, { 4549, 10, -4 }, { 8065, 10, -4 }, { -2461, 10, -4 }, { 1583, 10, -4 }, { -37, 10, -4 }, { -956, 10, -4 }, { -622, 10, -4 }, { -13201, 10, -4 }, { -3891, 10, -4 }, { 12283, 10, -4 }, { 14095, 10, -4 }, { 10248, 10, -4 }, { 1706, 10, -3 }, { 5677, 10, -4 }, { 6486, 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 "00016B9000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 166634, 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 { 45842, 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 { "1 1 17979634528823843574", "100427 49 17618787293799613207", "15490181 8 18122627158619857299", "16945 1 18269282411787251494", "19021347 4 18267585714921368219", "19837323 101 18272371940566167601", "21028194 46 18265331698888915725", "21040471 1 18339365149982226420", "23211744 25 17915717830774167129", "2748010 2 18266752293760998958", "305870 269 17907010682203311664", "81228 2 18338240486762377067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20765, 10, -2 }, { 363, 10, -2 }, { 264, 10, -2 }, { 92, 10, -2 }, { 273, 10, -2 }, { 93, 10, -2 }, { 6, 10, -2 }, { -171, 10, -2 }, { -34, 10, -2 }, { -196, 10, -2 }, { 2, 10, -2 }, { -1, 10, -1 }, { -19, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 405371, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1236, 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, 12, 16, 15, 27, 11, 26, 8, 7, 25, 6, 17, 21, 3, 19, 18, 22, 23, 10, 2, 14, 13, 5, 24, 4, 9, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.66", "11 0.66", "12 0.69", "16 0.37", "17 0.5", "18 0.37", "19 0.37", "2 -0.65", "20 0.5", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.73", "7 -0.8", "8 0.36", "9 0.06" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 1 3 10 anion", "3 2 4 11 anion" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }