PC-Compounds ::= { { id { id cid 56642990 }, 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, 33, 34 }, element { f, f, f, o, o, o, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 24, 24, 24, 12, 14, 23, 24, 11, 33, 34, 11, 12, 13, 10, 12, 15, 14, 16, 14, 17, 18, 19, 25, 20, 26, 21, 27, 22, 28, 20, 29, 30, 23, 31, 23, 32 }, order { single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, 33, 34 }, conformers { { x { { 67006, 10, -4 }, { 50232, 10, -4 }, { 58364, 10, -4 }, { -13587, 10, -4 }, { -32127, 10, -4 }, { 46592, 10, -4 }, { -5334, 10, -4 }, { -8581, 10, -4 }, { -32295, 10, -4 }, { -3709, 10, -3 }, { -131, 10, -2 }, { -17844, 10, -4 }, { 5787, 10, -4 }, { -27792, 10, -4 }, { -41253, 10, -4 }, { -50879, 10, -4 }, { 12043, 10, -4 }, { 13245, 10, -4 }, { -54977, 10, -4 }, { -59785, 10, -4 }, { 25755, 10, -4 }, { 26958, 10, -4 }, { 33213, 10, -4 }, { 55449, 10, -4 }, { -37746, 10, -4 }, { -54887, 10, -4 }, { 6367, 10, -4 }, { 8511, 10, -4 }, { -61914, 10, -4 }, { -70472, 10, -4 }, { 30574, 10, -4 }, { 32634, 10, -4 }, { -9729, 10, -4 }, { 475, 10, -3 } }, y { { 833, 10, -4 }, { 13258, 10, -4 }, { -2365, 10, -4 }, { -21996, 10, -4 }, { 28072, 10, -4 }, { -8715, 10, -4 }, { 25164, 10, -4 }, { 1188, 10, -4 }, { -7879, 10, -4 }, { 5186, 10, -4 }, { 13887, 10, -4 }, { -10496, 10, -4 }, { -1376, 10, -4 }, { 16589, 10, -4 }, { -18629, 10, -4 }, { 7543, 10, -4 }, { -269, 10, -3 }, { -2523, 10, -4 }, { -1625, 10, -3 }, { -3178, 10, -4 }, { -5153, 10, -4 }, { -4988, 10, -4 }, { -6302, 10, -4 }, { 82, 10, -3 }, { -28915, 10, -4 }, { 17644, 10, -4 }, { -1829, 10, -4 }, { -1547, 10, -4 }, { -24592, 10, -4 }, { -1327, 10, -4 }, { -6167, 10, -4 }, { -5932, 10, -4 }, { 34284, 10, -4 }, { 2448, 10, -3 } }, z { { -4846, 10, -4 }, { 1619, 10, -4 }, { 1497, 10, -3 }, { -543, 10, -4 }, { -48, 10, -4 }, { -3585, 10, -4 }, { -1219, 10, -4 }, { -9, 10, -2 }, { 446, 10, -4 }, { 563, 10, -4 }, { -766, 10, -4 }, { -351, 10, -4 }, { -1597, 10, -4 }, { -85, 10, -4 }, { 1079, 10, -4 }, { 131, 10, -3 }, { -13995, 10, -4 }, { 10134, 10, -4 }, { 1824, 10, -4 }, { 1938, 10, -4 }, { -14663, 10, -4 }, { 9468, 10, -4 }, { -2931, 10, -4 }, { 2179, 10, -4 }, { 1003, 10, -4 }, { 1418, 10, -4 }, { -2323, 10, -3 }, { 19875, 10, -4 }, { 2313, 10, -4 }, { 2518, 10, -4 }, { -24349, 10, -4 }, { 18684, 10, -4 }, { -1073, 10, -4 }, { -1699, 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 "03604DAE00000001" }, { 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 { 808574, 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 { 40617, 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 { "10 15 18130495423559489066", "10319926 262 18268979896493842962", "10411042 1 18194403532028981739", "10595046 47 18334296466076936682", "10968037 39 18333733533097779631", "11315181 36 17967536791335520494", "11524674 6 16558750126378852215", "11578080 2 13181368092382284737", "12107183 9 17613428944314850706", "12166972 35 17313105280424822140", "12236239 1 17676205758028577731", "12403259 415 17703781513995614336", "12516196 113 18273214218276389225", "12596602 18 17821726156508962984", "12838862 33 18337940218079689997", "13140716 1 18339088202650119377", "13288520 33 18410012157007543807", "13402501 40 18202282515286363467", "13403585 85 18412542123855463801", "13533116 47 17676760995054361386", "14386348 63 17846502521470004623", "15927050 60 17478611669278097620", "17349148 13 16877665651837544432", "17844677 252 18341620295781319544", "17980427 23 18187654595547972997", "1813 80 16733271140748625886", "19489759 90 18186520994817216481", "200 152 16226045582972567567", "20511986 3 17749093491956386723", "20645477 70 16845301471508675542", "21033648 29 17346021295268421633", "21033650 10 18046090193155271636", "21065198 48 18114740439313382002", "21236236 1 18341332211034628121", "21267235 1 18337115665725814475", "21792934 111 18410294740386744433", "21792961 116 17703797982050239838", "2297311 6 18342746208077061972", "23402539 116 18411978079028423111", "23557571 272 18271814501525421932", "23559900 14 18412820313620276945", "3009799 131 18335128800959012941", "335352 9 18409727375343703093", "34797466 226 18059867194485091732", "350125 39 18411702109888841577", "3545911 37 18272653433440061774", "4325135 7 18409169930826439004", "4340502 62 18272650139195527198", "474 4 17169284825979436012", "5104073 3 18200314290915523266", "67856867 119 18115313409156889108", "7495541 125 18202561804536287752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4495, 10, -1 }, { 1413, 10, -2 }, { 197, 10, -2 }, { 95, 10, -2 }, { 1121, 10, -2 }, { 9, 10, -1 }, { -7, 10, -2 }, { -177, 10, -2 }, { 177, 10, -2 }, { -25, 10, -1 }, { -2, 10, -2 }, { 103, 10, -2 }, { -13, 10, -2 }, { 18, 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 { 1003075, 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 { 24, 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 { 1, 2, 4, 3 } } } } }, 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 { "34", "1 -0.34", "10 0.09", "11 0.11", "12 0.47", "13 0.03", "14 0.47", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 1.3", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "4 -0.57", "5 -0.57", "6 -0.36", "7 -0.9", "8 -0.01", "9 0.09" } }, { 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 { 3, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "6 13 17 18 21 22 23 rings", "6 8 9 10 11 12 14 rings", "6 9 10 15 16 19 20 rings" } } }, count { heavy-atom 24, 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 3 } } }