PC-Compound ::= { id { id cid 788664 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15 }, aid2 { 14, 15, 5, 14, 19, 5, 8, 10, 9, 7, 8, 12, 9, 13, 16, 17, 11, 18, 14, 15, 20, 21, 22, 23, 24, 25, 26 }, order { double, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, 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, 21, 22, 23, 24, 25, 26 }, conformers { { x { { 31013, 10, -4 }, { 45196, 10, -4 }, { 8098, 10, -4 }, { -271, 10, -3 }, { -365, 10, -3 }, { -26877, 10, -4 }, { -27724, 10, -4 }, { -14405, 10, -4 }, { -16108, 10, -4 }, { 10523, 10, -4 }, { 21616, 10, -4 }, { -39216, 10, -4 }, { -40984, 10, -4 }, { 20797, 10, -4 }, { 34434, 10, -4 }, { -13768, 10, -4 }, { -16699, 10, -4 }, { 10928, 10, -4 }, { 7156, 10, -4 }, { -45233, 10, -4 }, { -45219, 10, -4 }, { -36835, 10, -4 }, { -46719, 10, -4 }, { -39904, 10, -4 }, { -46712, 10, -4 }, { 33922, 10, -4 } }, y { { -16563, 10, -4 }, { 6514, 10, -4 }, { -15166, 10, -4 }, { 6502, 10, -4 }, { -7454, 10, -4 }, { 7882, 10, -4 }, { -6046, 10, -4 }, { 14165, 10, -4 }, { -1376, 10, -3 }, { 12728, 10, -4 }, { 5199, 10, -4 }, { 16305, 10, -4 }, { -12923, 10, -4 }, { -9719, 10, -4 }, { 12335, 10, -4 }, { 25025, 10, -4 }, { -24617, 10, -4 }, { 23579, 10, -4 }, { -25283, 10, -4 }, { 1434, 10, -3 }, { 14345, 10, -4 }, { 26999, 10, -4 }, { -10251, 10, -4 }, { -23826, 10, -4 }, { -10255, 10, -4 }, { 23354, 10, -4 } }, z { { 3, 10, -4 }, { 8, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { -5, 10, -4 }, { 6, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { -8927, 10, -4 }, { 8949, 10, -4 }, { 0, 10, 0 }, { -8933, 10, -4 }, { -2, 10, -4 }, { 8943, 10, -4 }, { -4, 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 "000C08B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 381856, 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 { 30478, 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 { "10608611 8 18410571777612484301", "10967382 1 18338516451253627846", "11132069 177 18410289190181033433", "11471102 20 18339074895855109469", "11806522 49 18337106890632894495", "12932764 1 17417802980702127883", "13140716 1 18338515218613871027", "13296908 3 18411139117080335527", "13380535 76 18408604798829288002", "14144814 61 18410855460207322169", "14325111 11 18410575071920783713", "14576447 43 17984969647474659639", "14897335 6 18411416198205210652", "15196674 1 18410856546754939654", "15219456 202 18411983541910078327", "15442244 35 18266741268737978298", "15536298 74 18342176639969434110", "15775835 57 18411422795322534481", "16945 1 18266459995418943621", "18186145 218 18040714723308419687", "200 152 18130497618061014607", "20510252 161 18343868814181923273", "20645477 70 18270397187718449767", "21267235 1 18410302435881455102", "21501502 16 18410854339268402083", "2334 1 18410855464460091331", "23402539 116 18341042012303898469", "23402655 69 18342166736102092421", "23463225 33 18408885118116599292", "23557571 272 18201167627712532709", "23559900 14 18270114600904352218", "2748010 2 18410576158447153103", "3312278 4 18413673512978586625", "335352 9 18194682557755300638", "474 4 17024597917801240884", "4990 188 18059586780122378772", "5104073 3 18410292488715781203", "528886 8 18411412921145092464", "53812653 166 18343298197675098096", "57096353 35 18338797922035611567", "69090 78 18412258407332975685", "7364860 26 18269837519568467646", "8809292 202 18261961747537472283", "9709674 26 18410580599470178494" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 733, 10, -2 }, { 19, 10, -1 }, { 6, 10, -1 }, { 125, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -78, 10, -2 }, { 0, 10, 0 }, { -42, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 633973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 16, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "20", "1 -0.57", "10 -0.18", "11 0.03", "12 0.14", "13 0.14", "14 0.62", "15 0.5", "16 0.15", "17 0.15", "18 0.15", "19 0.37", "2 -0.57", "26 0.06", "3 -0.55", "4 0.03", "5 0.12", "6 -0.14", "7 -0.14", "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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 11 anion", "1 2 acceptor", "1 3 donor", "6 3 4 5 10 11 14 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 15, 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 5 } }