PC-Compounds ::= { { id { id cid 21648 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12, 12 }, aid2 { 8, 11, 24, 4, 5, 13, 14, 8, 15, 16, 6, 7, 9, 17, 10, 18, 12, 11, 19, 11, 20, 21, 22, 23 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 38728, 10, -4 }, { -4404, 10, -3 }, { 10858, 10, -4 }, { 19629, 10, -4 }, { -3803, 10, -4 }, { -10461, 10, -4 }, { -10411, 10, -4 }, { 34452, 10, -4 }, { -24034, 10, -4 }, { -23984, 10, -4 }, { -30796, 10, -4 }, { 43862, 10, -4 }, { 13149, 10, -4 }, { 13186, 10, -4 }, { 17576, 10, -4 }, { 17517, 10, -4 }, { -5279, 10, -4 }, { -5188, 10, -4 }, { -29225, 10, -4 }, { -29196, 10, -4 }, { 54206, 10, -4 }, { 42133, 10, -4 }, { 42253, 10, -4 }, { -47122, 10, -4 } }, y { { 829, 10, -4 }, { -333, 10, -4 }, { 474, 10, -4 }, { -178, 10, -4 }, { 258, 10, -4 }, { 1222, 10, -3 }, { -11904, 10, -4 }, { -59, 10, -4 }, { 1202, 10, -3 }, { -12106, 10, -4 }, { -143, 10, -4 }, { -108, 10, -3 }, { 9529, 10, -4 }, { -7901, 10, -4 }, { 8381, 10, -4 }, { -935, 10, -3 }, { 21742, 10, -4 }, { -21273, 10, -4 }, { 21409, 10, -4 }, { -21612, 10, -4 }, { -86, 10, -3 }, { -10493, 10, -4 }, { 7374, 10, -4 }, { 8812, 10, -4 } }, z { { 10071, 10, -4 }, { -522, 10, -3 }, { 7764, 10, -4 }, { -4725, 10, -4 }, { 4295, 10, -4 }, { 2079, 10, -4 }, { 3373, 10, -4 }, { -1427, 10, -4 }, { -1131, 10, -4 }, { 162, 10, -4 }, { -2091, 10, -4 }, { -1315, 10, -3 }, { 13539, 10, -4 }, { 14473, 10, -4 }, { -11261, 10, -4 }, { -10347, 10, -4 }, { 2783, 10, -4 }, { 509, 10, -3 }, { -2865, 10, -4 }, { -574, 10, -4 }, { -961, 10, -3 }, { -18424, 10, -4 }, { -19883, 10, -4 }, { -6436, 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 "0000549000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 226448, 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 { "11062470 55 16702301260678301347", "13024252 1 17458347450965735731", "13296908 3 17418095403919734704", "14911166 2 18410002252723139253", "14943859 89 16153707635012977873", "14993402 34 18040155119208212701", "15775835 57 17022905661672649502", "18186145 218 18060140907986172528", "200 152 15985105188993897518", "20201158 50 17989209243693108750", "20279233 1 17917712413902797498", "20281407 28 18060142063184766298", "20645476 183 17748827449108913763", "20645477 70 16773802463763386438", "21119208 17 18186240632173725686", "22485316 2 16487252175089846870", "22926399 37 16588029025703968197", "23048698 100 16660362567549286176", "23402539 116 18340475712508146829", "23557571 272 18130235864857222092", "23559900 14 18342175579550180042", "2748010 2 18048866692149166883", "4175511 318 18187076256905902423", "57812782 119 18202562882546549012" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 796, 10, -2 }, { 111, 10, -2 }, { 94, 10, -2 }, { 471, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { -11, 10, -2 }, { -214, 10, -2 }, { -88, 10, -2 }, { 4, 10, -2 }, { 81, 10, -2 }, { -1, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 479465, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1369, 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 "2012.02.08" }, value ivec { 1, 5, 4, 2, 6, 8, 10, 3, 12, 7, 9, 11 } } } } }, 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 -0.57", "10 -0.15", "11 0.08", "12 0.06", "17 0.15", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "24 0.45", "3 0.14", "4 0.06", "5 -0.14", "6 -0.15", "7 -0.15", "8 0.45", "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 { 3, 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 acceptor", "1 2 donor", "6 5 6 7 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 6 } } }