PC-Compounds ::= { { id { id cid 69070 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13 }, aid2 { 6, 7, 6, 7, 8, 17, 18, 9, 10, 9, 10, 11, 12, 13, 14, 13, 15, 16 }, order { single, single, double, double, single, single, single, single, single, double, single, single, double, double, 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 { { -3514, 10, -3 }, { 35139, 10, -4 }, { -2459, 10, -3 }, { 24593, 10, -4 }, { 0, 10, 0 }, { -24565, 10, -4 }, { 24563, 10, -4 }, { -2, 10, -4 }, { -12081, 10, -4 }, { 1208, 10, -3 }, { -12079, 10, -4 }, { 1208, 10, -3 }, { 1, 10, -4 }, { -21264, 10, -4 }, { 21267, 10, -4 }, { 2, 10, -4 }, { -8607, 10, -4 }, { 8608, 10, -4 } }, y { { 2339, 10, -4 }, { 234, 10, -3 }, { -16913, 10, -4 }, { -16913, 10, -4 }, { -18684, 10, -4 }, { -4382, 10, -4 }, { -4382, 10, -4 }, { -4518, 10, -4 }, { 2459, 10, -4 }, { 2456, 10, -4 }, { 16408, 10, -4 }, { 16406, 10, -4 }, { 23382, 10, -4 }, { 2222, 10, -3 }, { 22217, 10, -4 }, { 34244, 10, -4 }, { -23943, 10, -4 }, { -23941, 10, -4 } }, z { { 17, 10, -4 }, { 2, 10, -3 }, { 0, 10, 0 }, { 8, 10, -4 }, { -18, 10, -4 }, { 6, 10, -4 }, { 4, 10, -4 }, { -9, 10, -4 }, { -3, 10, -4 }, { -12, 10, -4 }, { 0, 10, 0 }, { -1, 10, -3 }, { -3, 10, -4 }, { 6, 10, -4 }, { -1, 10, -3 }, { 0, 10, 0 }, { 3, 10, -4 }, { -29, 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 "00010DCE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 632316, 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 { 45834, 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 { "10967382 1 18410575084731683175", "12032990 46 18410581686028092195", "12423570 1 15972408849108095021", "14128692 85 18339645636826484109", "16945 1 18410575084663273797", "193761 8 17617940231843944519", "20201158 50 18408884048743732003", "20871998 184 18129377116347853372", "20871998 22 18342469122572856142", "21040471 1 17834396000884610245", "2334 1 17978511158673746209", "23402539 116 18341037576103945502", "23463225 33 18409450254229473276", "23552423 10 18262801911754337069", "23559900 14 18197492936290373214", "241688 4 18410011000843962848", "2748010 2 18266456701289946869", "5084963 1 18273778245981830241", "528886 8 18411695491475555195", "63268167 104 18339929332591469793", "7364860 26 18054226802127955464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22911, 10, -2 }, { 427, 10, -2 }, { 219, 10, -2 }, { 56, 10, -2 }, { 0, 10, 0 }, { 35, 10, -2 }, { 0, 10, 0 }, { -126, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 5, 10, -2 }, { 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 { 488477, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1271, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.52", "10 0.13", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.4", "18 0.4", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.9", "6 0.91", "7 0.91", "8 0.1", "9 0.13" } }, { 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 { "9", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }