PC-Compounds ::= { { id { id cid 10081485 }, 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, c, c, h, h, h, h, h, h }, isotope { { aid 6, value 15 }, { aid 7, value 15 } }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 9, 20, 6, 6, 7, 7, 10, 11, 9, 12, 14, 10, 13, 12, 13, 15, 16, 17, 18, 19 }, order { single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 24634, 10, -4 }, { 1849, 10, -3 }, { 32461, 10, -4 }, { -36931, 10, -4 }, { -28964, 10, -4 }, { 20803, 10, -4 }, { -27283, 10, -4 }, { 1058, 10, -4 }, { 11944, 10, -4 }, { 9832, 10, -4 }, { -1405, 10, -3 }, { -11939, 10, -4 }, { -3165, 10, -4 }, { 311, 10, -3 }, { -20297, 10, -4 }, { -4846, 10, -4 }, { 8575, 10, -4 }, { 8573, 10, -4 }, { -6416, 10, -4 }, { 24616, 10, -4 } }, y { { 14197, 10, -4 }, { -25994, 10, -4 }, { -9062, 10, -4 }, { 1905, 10, -4 }, { -1855, 10, -3 }, { -13673, 10, -4 }, { -6117, 10, -4 }, { 17889, 10, -4 }, { 9167, 10, -4 }, { -4622, 10, -4 }, { -962, 10, -4 }, { 12825, 10, -4 }, { -9686, 10, -4 }, { 32682, 10, -4 }, { 19783, 10, -4 }, { -20431, 10, -4 }, { 35827, 10, -4 }, { 35823, 10, -4 }, { 38096, 10, -4 }, { 2389, 10, -3 } }, z { { -1, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 8951, 10, -4 }, { -8959, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0099D4CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 477475, 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 { 4076, 10, -2 } }, { 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 17977947109261704693", "10967382 1 18410573985262292391", "11471102 20 18410006680591821765", "12423570 1 7917275991129931244", "13380535 76 17332805453376567292", "14251717 144 18267015248933668335", "14648413 74 18263362667301269113", "15442244 35 18340772555273656673", "161256 15 18411979135595606836", "16945 1 18266459999877675073", "17990270 104 18336825415518858459", "193761 8 18194683666115793120", "20201158 50 18408039598080953451", "20588541 1 18261957473802192056", "20645477 70 18047460403993163855", "20711985 365 18120653526552459365", "20871998 184 17913200971163894022", "20871998 22 18270407079017563190", "21501502 16 18339085873828629576", "2334 1 18410855460207510433", "23463225 33 18410857637687143404", "23526114 1 18338797926225148374", "23530152 11 17545604916556856783", "23552423 10 18334581239008275485", "23559900 14 17046262300126718006", "241688 4 18337954467689272352", "2748010 2 18411411782963168612", "3071541 158 18260546731801676029", "63268167 104 18410861001015983401", "7364860 26 18268429216560365833", "81228 2 18048603624769518128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2488, 10, -1 }, { 429, 10, -2 }, { 291, 10, -2 }, { 57, 10, -2 }, { 197, 10, -2 }, { 125, 10, -2 }, { 0, 10, 0 }, { -216, 10, -2 }, { 0, 10, 0 }, { -106, 10, -2 }, { 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 { 528852, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1403, 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 { "17", "1 -0.53", "10 0.13", "11 0.13", "12 -0.15", "13 -0.15", "14 0.14", "15 0.15", "16 0.15", "2 -0.52", "20 0.45", "3 -0.52", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91", "8 -0.14", "9 0.08" } }, { 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 { "8", "1 1 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 2, covalent-unit 1, tautomers 6 } } }