PC-Compounds ::= { { id { id cid 1001 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 4, 19, 20, 3, 4, 10, 11, 5, 6, 12, 13, 7, 14, 8, 15, 9, 16, 9, 17, 18 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 19, 20 }, conformers { { x { { 38236, 10, -4 }, { 15175, 10, -4 }, { 66, 10, -3 }, { 24073, 10, -4 }, { -6165, 10, -4 }, { -6088, 10, -4 }, { -1974, 10, -3 }, { -19663, 10, -4 }, { -26488, 10, -4 }, { 17462, 10, -4 }, { 17509, 10, -4 }, { 22014, 10, -4 }, { 21854, 10, -4 }, { -1018, 10, -4 }, { -88, 10, -3 }, { -25054, 10, -4 }, { -24916, 10, -4 }, { -37056, 10, -4 }, { 4052, 10, -3 }, { 43824, 10, -4 } }, y { { -118, 10, -4 }, { 87, 10, -4 }, { 36, 10, -4 }, { 95, 10, -4 }, { 12092, 10, -4 }, { -12067, 10, -4 }, { 12046, 10, -4 }, { -12114, 10, -4 }, { -58, 10, -4 }, { 8836, 10, -4 }, { -8645, 10, -4 }, { 8974, 10, -4 }, { -8662, 10, -4 }, { 21589, 10, -4 }, { -21528, 10, -4 }, { 21432, 10, -4 }, { -21538, 10, -4 }, { -95, 10, -4 }, { 8136, 10, -4 }, { 493, 10, -4 } }, z { { -2192, 10, -4 }, { 6824, 10, -4 }, { 3386, 10, -4 }, { -5686, 10, -4 }, { 1765, 10, -4 }, { 1797, 10, -4 }, { -1444, 10, -4 }, { -1414, 10, -4 }, { -3035, 10, -4 }, { 13057, 10, -4 }, { 13064, 10, -4 }, { -1178, 10, -3 }, { -11894, 10, -4 }, { 2958, 10, -4 }, { 3015, 10, -4 }, { -2712, 10, -4 }, { -2658, 10, -4 }, { -5538, 10, -4 }, { 3334, 10, -4 }, { -10692, 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 "000003E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 140034, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "12716758 59 18412259528008340082", "12897270 3 18411699898175297814", "13024252 1 17530969094194432075", "14128692 85 18265616665842739253", "14325111 11 18408885096974065672", "16714656 1 18410573989715437297", "16945 1 18410561895203569929", "20201158 50 17917714586929396230", "20645464 45 17844786218162772426", "20653085 51 17968389965293583932", "21040471 1 18267009562586697073", "21293036 1 18408315601527434765", "23235685 24 18410852123260508117", "23552423 10 18189049961586583456", "2748010 2 18049707818391460523", "29004967 10 16343703244134441146", "369184 2 18411418410107963426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18023, 10, -2 }, { 456, 10, -2 }, { 127, 10, -2 }, { 74, 10, -2 }, { 404, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 1, 10, -2 }, { 87, 10, -2 }, { -83, 10, -2 }, { -1, 10, -2 }, { 13, 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 "2012.01.18" }, value fval { 363129, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, 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 -0.99", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.36", "2 0.14", "20 0.36", "3 -0.14", "4 0.27", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "3", "1 1 cation", "1 1 donor", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 9, 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 } } }