PC-Compounds ::= { { id { id cid 58615941 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { f, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 12, 12, 12 }, aid2 { 11, 7, 18, 5, 5, 8, 7, 9, 12, 8, 10, 11, 13, 11, 14, 15, 16, 17 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, 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 { { -22132, 10, -4 }, { 8296, 10, -4 }, { 27175, 10, -4 }, { 27185, 10, -4 }, { 2114, 10, -3 }, { -1313, 10, -3 }, { 788, 10, -4 }, { 6965, 10, -4 }, { -20874, 10, -4 }, { -778, 10, -4 }, { -14697, 10, -4 }, { -19937, 10, -4 }, { -31728, 10, -4 }, { 3891, 10, -4 }, { -17284, 10, -4 }, { -17257, 10, -4 }, { -30844, 10, -4 }, { 2723, 10, -4 } }, y { { -24325, 10, -4 }, { 21416, 10, -4 }, { -4102, 10, -4 }, { -4095, 10, -4 }, { -3617, 10, -4 }, { 10924, 10, -4 }, { 1002, 10, -3 }, { -2486, 10, -4 }, { -678, 10, -4 }, { -14089, 10, -4 }, { -13183, 10, -4 }, { 24216, 10, -4 }, { -157, 10, -4 }, { -23908, 10, -4 }, { 29925, 10, -4 }, { 29927, 10, -4 }, { 23165, 10, -4 }, { 29347, 10, -4 } }, z { { 0, 10, 0 }, { 16, 10, -4 }, { -10983, 10, -4 }, { 1097, 10, -3 }, { -3, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 6, 10, -4 }, { 6, 10, -4 }, { -12, 10, -4 }, { -2, 10, -4 }, { 6, 10, -4 }, { 8948, 10, -4 }, { -8963, 10, -4 }, { -3, 10, -3 }, { 24, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037E688500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 342679, 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 { 25453, 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 { "11206711 2 18409443657555521413", "12423570 1 15752918389425673702", "12524768 44 18053668263142623511", "12716758 59 18269558230307864086", "14128692 85 18266470977692530710", "161256 15 18124041392392186981", "16945 1 18410855447501781223", "193761 8 18266458887586919777", "20645476 183 17897748477723339230", "20871998 184 18272932747415564271", "21040471 1 18194401082805008773", "22802520 49 17986406489943856926", "2334 1 18050286170002698731", "23552423 10 18044095889125434781", "23559900 14 18127694817315561870", "2748010 2 18194960979405908895", "5084963 1 18131637780879046283", "81228 2 18411417315239534171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21709, 10, -2 }, { 345, 10, -2 }, { 238, 10, -2 }, { 74, 10, -2 }, { 183, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { 0, 10, 0 }, { -183, 10, -2 }, { 0, 10, 0 }, { 42, 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 { 458293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 124, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, 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 { "15", "1 -0.19", "10 -0.15", "11 0.19", "12 0.14", "13 0.15", "14 0.15", "18 0.45", "2 -0.53", "3 -0.52", "4 -0.52", "5 0.91", "6 -0.14", "7 0.08", "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 { 1, 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 { "5", "1 2 donor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "6 6 7 8 9 10 11 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 4 } } }