PC-Compounds ::= { { id { id cid 71103215 }, 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, 27, 28, 29, 30, 31, 32 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 6, 4, 6, 8, 7, 15, 17, 5, 11, 9, 10, 7, 14, 9, 19, 20, 12, 21, 13, 22, 13, 18, 23, 16, 24, 16, 25, 26, 27, 28, 29, 30, 31, 32 }, order { double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, 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, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -8924, 10, -4 }, { 197, 10, -4 }, { -34518, 10, -4 }, { 13673, 10, -4 }, { 21261, 10, -4 }, { -10977, 10, -4 }, { -25028, 10, -4 }, { -46, 10, -3 }, { 12227, 10, -4 }, { 35318, 10, -4 }, { 19954, 10, -4 }, { 41504, 10, -4 }, { 33904, 10, -4 }, { -31021, 10, -4 }, { -46478, 10, -4 }, { -44591, 10, -4 }, { -32412, 10, -4 }, { 56372, 10, -4 }, { -9936, 10, -4 }, { 14685, 10, -4 }, { 41241, 10, -4 }, { 1433, 10, -3 }, { 3873, 10, -3 }, { -2621, 10, -3 }, { -55316, 10, -4 }, { -52171, 10, -4 }, { -2357, 10, -3 }, { -3101, 10, -3 }, { -41132, 10, -4 }, { 5949, 10, -3 }, { 6114, 10, -3 }, { 60116, 10, -4 } }, y { { 16859, 10, -4 }, { -3017, 10, -4 }, { 621, 10, -3 }, { 747, 10, -4 }, { -10483, 10, -4 }, { 5167, 10, -4 }, { 72, 10, -3 }, { -16309, 10, -4 }, { -21102, 10, -4 }, { -9471, 10, -4 }, { 12966, 10, -4 }, { 2675, 10, -4 }, { 13728, 10, -4 }, { -9372, 10, -4 }, { -22, 10, -3 }, { -9968, 10, -4 }, { 17112, 10, -4 }, { 3758, 10, -4 }, { -21409, 10, -4 }, { -31195, 10, -4 }, { -1814, 10, -3 }, { 21782, 10, -4 }, { 23187, 10, -4 }, { -15624, 10, -4 }, { 2618, 10, -4 }, { -16748, 10, -4 }, { 14924, 10, -4 }, { 26289, 10, -4 }, { 18095, 10, -4 }, { 6729, 10, -4 }, { -5787, 10, -4 }, { 11154, 10, -4 } }, z { { -6653, 10, -4 }, { -818, 10, -4 }, { 5385, 10, -4 }, { -97, 10, -3 }, { 2613, 10, -4 }, { -356, 10, -3 }, { -2839, 10, -4 }, { 2917, 10, -4 }, { 5003, 10, -4 }, { 322, 10, -3 }, { -4066, 10, -4 }, { 204, 10, -4 }, { -34, 10, -2 }, { -10047, 10, -4 }, { 3529, 10, -4 }, { -6018, 10, -4 }, { 14655, 10, -4 }, { 844, 10, -4 }, { 3919, 10, -4 }, { 8007, 10, -4 }, { 6039, 10, -4 }, { -6929, 10, -4 }, { -5754, 10, -4 }, { -17445, 10, -4 }, { 9085, 10, -4 }, { -9681, 10, -4 }, { 20696, 10, -4 }, { 8891, 10, -4 }, { 21172, 10, -4 }, { 10907, 10, -4 }, { -1635, 10, -4 }, { -6316, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043CF2EF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 395628, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25461, 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 { "11471102 20 18333728022623090438", "11615757 297 18410571781959965273", "12107183 9 17623297065411208675", "12236239 1 18272369771686765407", "12346645 44 18342459218494270547", "12644460 14 17967809419365579578", "12916748 109 18060145357324293114", "13140716 1 18116434937066131096", "13380535 76 18334013917227007498", "13583140 156 15647049399763097432", "13862211 1 18261104167576115210", "14251764 18 18409724068218950082", "15196674 1 18335416820911948852", "15209294 21 18271811181025299785", "15375358 24 17312819360309615395", "15536298 74 18341896260088181694", "15848702 151 18201726098316050158", "17862501 102 18410568487841297170", "18186145 218 18410855443270098230", "19050596 39 18412546500785750257", "19422 9 18272652320584830039", "200 152 18411692197631265095", "20279233 1 16660365870373842731", "204376 136 18041001777690331794", "20645477 70 18042109990779723575", "21033648 29 17023448841738886868", "21065198 48 18342739564189975123", "21267235 1 18409736178792621006", "21524375 3 18408603690806866338", "22854114 59 18333168362303290456", "23402539 116 18343577460616849428", "23402655 69 18410568457591909965", "23536379 177 17132120130638438206", "23557571 272 16988850470666417264", "26918003 58 17530684316356313297", "2916195 48 17846206800624915296", "34934 24 18263640672129196085", "474 4 18334017215397556104", "474229 33 18260828224068966834", "4990 188 17989214737357051334", "5104073 3 18337107865236790266", "602551 16 16271351036830993935", "633830 44 18411708672835798878", "69090 78 18410570721461914782", "7495541 125 15482382174800869578", "9981440 41 17189521504913659352" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3546, 10, -1 }, { 1009, 10, -2 }, { 178, 10, -2 }, { 9, 10, -1 }, { 143, 10, -2 }, { 14, 10, -2 }, { -11, 10, -2 }, { -111, 10, -2 }, { -32, 10, -2 }, { 1, 10, -2 }, { -24, 10, -2 }, { -66, 10, -2 }, { -16, 10, -2 }, { -111, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 783856, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1926, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 14, 21, 22, 5, 18, 23, 4, 17, 1, 11, 6, 9, 10, 3, 20, 15, 7, 12, 16, 19, 8, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "25", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.3", "16 -0.15", "17 0.26", "18 0.14", "19 0.15", "2 0.29", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.05", "4 -0.15", "6 0.66", "7 -0.24", "8 -0.3", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 acceptor", "1 3 cation", "5 2 4 5 8 9 rings", "5 3 7 14 15 16 rings", "6 4 5 10 11 12 13 rings" } } }, count { heavy-atom 18, 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 } } }