PC-Compounds ::= { { id { id cid 67861 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { f, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10 }, aid2 { 9, 4, 8, 11, 4, 5, 6, 7, 8, 12, 9, 13, 10, 14, 15, 10, 16 }, order { single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -31453, 10, -4 }, { 20827, 10, -4 }, { 5, 10, -1 }, { 7195, 10, -4 }, { 17778, 10, -4 }, { -8263, 10, -4 }, { -3252, 10, -4 }, { 27306, 10, -4 }, { -18814, 10, -4 }, { -16323, 10, -4 }, { 25382, 10, -4 }, { 19798, 10, -4 }, { -10351, 10, -4 }, { -1324, 10, -4 }, { 38105, 10, -4 }, { -24669, 10, -4 } }, y { { -6792, 10, -4 }, { 894, 10, -3 }, { -6785, 10, -4 }, { 7007, 10, -4 }, { -13047, 10, -4 }, { -11541, 10, -4 }, { 16317, 10, -4 }, { -3121, 10, -4 }, { -2345, 10, -4 }, { 11367, 10, -4 }, { 1796, 10, -3 }, { -2367, 10, -3 }, { -222, 10, -2 }, { 26993, 10, -4 }, { -3569, 10, -4 }, { 18329, 10, -4 } }, z { { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 2, 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 "0001091500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 142653, 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 { 20389, 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 { "10857977 72 18411407427850246520", "12423570 1 11749516971334076272", "12897270 3 18409729547362797678", "14325111 11 18410855434390181920", "16945 1 18410574010968734180", "18185500 45 18339641255949156278", "193761 8 17690279305227442407", "21040471 1 17906452126038240324", "23402655 69 18195789801321793981", "23552423 10 18188778236370478422", "241688 4 18264209119039343888", "2748010 2 18338796689274528172", "29004967 10 18335706069489373530", "369184 2 18410570647982967736", "5084963 1 18343582910740372386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19354, 10, -2 }, { 359, 10, -2 }, { 155, 10, -2 }, { 6, 10, -1 }, { 23, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { -64, 10, -2 }, { 0, 10, 0 }, { 14, 10, -2 }, { 0, 10, 0 }, { -2, 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 { 429181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1051, 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 } } } } }, 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 0.27", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "2 0.03", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.3", "9 0.19" } }, { 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 { 0, 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 { "4", "1 2 cation", "1 2 donor", "5 2 3 4 5 8 rings", "6 3 4 6 7 9 10 rings" } } }, count { heavy-atom 10, 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 } } }