PC-Compounds ::= { { id { id cid 91754 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { cl, s, o, n, n, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 24 }, aid2 { 23, 21, 22, 20, 5, 7, 20, 24, 8, 9, 10, 11, 12, 13, 14, 15, 16, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 18, 43, 19, 44, 18, 19, 21, 45, 46, 23, 47, 48, 23, 24, 49 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 18999, 10, -4 }, { 905, 10, -4 }, { 46041, 10, -4 }, { 44085, 10, -4 }, { 36533, 10, -4 }, { -64572, 10, -4 }, { 57821, 10, -4 }, { -49691, 10, -4 }, { -71033, 10, -4 }, { -69535, 10, -4 }, { -71148, 10, -4 }, { 60472, 10, -4 }, { 60031, 10, -4 }, { 67291, 10, -4 }, { -42936, 10, -4 }, { -42529, 10, -4 }, { -21982, 10, -4 }, { -29018, 10, -4 }, { -28612, 10, -4 }, { 39225, 10, -4 }, { -6976, 10, -4 }, { 17468, 10, -4 }, { 24927, 10, -4 }, { 24234, 10, -4 }, { -8196, 10, -3 }, { -68742, 10, -4 }, { -67593, 10, -4 }, { -66699, 10, -4 }, { -80455, 10, -4 }, { -65266, 10, -4 }, { -82088, 10, -4 }, { -6835, 10, -3 }, { -6806, 10, -3 }, { 60241, 10, -4 }, { 53086, 10, -4 }, { 7038, 10, -3 }, { 53596, 10, -4 }, { 58449, 10, -4 }, { 70368, 10, -4 }, { 77669, 10, -4 }, { 64853, 10, -4 }, { 67078, 10, -4 }, { -4826, 10, -3 }, { -47268, 10, -4 }, { -23855, 10, -4 }, { -23126, 10, -4 }, { -3501, 10, -4 }, { -3808, 10, -4 }, { 18123, 10, -4 } }, y { { 278, 10, -2 }, { 1405, 10, -4 }, { 19397, 10, -4 }, { -3371, 10, -4 }, { -14156, 10, -4 }, { -1304, 10, -4 }, { -65, 10, -2 }, { -1179, 10, -4 }, { -15373, 10, -4 }, { 7513, 10, -4 }, { 4221, 10, -4 }, { -2183, 10, -4 }, { -21598, 10, -4 }, { 1025, 10, -4 }, { 10856, 10, -4 }, { -13099, 10, -4 }, { -95, 10, -3 }, { 10971, 10, -4 }, { -12984, 10, -4 }, { 9665, 10, -4 }, { -823, 10, -4 }, { 1074, 10, -4 }, { 11559, 10, -4 }, { -11967, 10, -4 }, { -14646, 10, -4 }, { -22229, 10, -4 }, { -19903, 10, -4 }, { 18022, 10, -4 }, { 72, 10, -2 }, { 4032, 10, -4 }, { 387, 10, -3 }, { 14643, 10, -4 }, { -1667, 10, -4 }, { 8656, 10, -4 }, { -655, 10, -3 }, { -5545, 10, -4 }, { -27404, 10, -4 }, { -25122, 10, -4 }, { -24193, 10, -4 }, { -2112, 10, -4 }, { -102, 10, -3 }, { 11874, 10, -4 }, { 20282, 10, -4 }, { -22725, 10, -4 }, { 20402, 10, -4 }, { -22322, 10, -4 }, { -10203, 10, -4 }, { 7185, 10, -4 }, { -20675, 10, -4 } }, z { { 3243, 10, -4 }, { 11988, 10, -4 }, { -3352, 10, -4 }, { 271, 10, -4 }, { 3883, 10, -4 }, { -307, 10, -4 }, { -323, 10, -3 }, { -1289, 10, -4 }, { 1972, 10, -4 }, { 1157, 10, -3 }, { -13333, 10, -4 }, { -177, 10, -2 }, { -1833, 10, -4 }, { 6189, 10, -4 }, { -3307, 10, -4 }, { -194, 10, -4 }, { -3125, 10, -4 }, { -4231, 10, -4 }, { -1115, 10, -4 }, { -101, 10, -4 }, { -4118, 10, -4 }, { 7282, 10, -4 }, { 3734, 10, -4 }, { 7102, 10, -4 }, { 2588, 10, -4 }, { -627, 10, -3 }, { 11343, 10, -4 }, { 10331, 10, -4 }, { 12479, 10, -4 }, { 2105, 10, -3 }, { -12736, 10, -4 }, { -15226, 10, -4 }, { -22051, 10, -4 }, { -19131, 10, -4 }, { -24527, 10, -4 }, { -20981, 10, -4 }, { -8557, 10, -4 }, { 8433, 10, -4 }, { -4437, 10, -4 }, { 455, 10, -3 }, { 16682, 10, -4 }, { 4837, 10, -4 }, { -4195, 10, -4 }, { 1378, 10, -4 }, { -5793, 10, -4 }, { -238, 10, -4 }, { -8618, 10, -4 }, { -10909, 10, -4 }, { 10018, 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 "0001666A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 796692, 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 { 30446, 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 { "10299344 5 18413392034018093003", "10968037 39 17967814947173053235", "11315181 36 18342739629168268569", "11524674 6 16773797017861497751", "11796584 16 17704072927996516590", "12166972 35 18335424577460173757", "12236239 1 17989207044574823425", "12516196 113 17846494833642055800", "12730499 353 17748829605224467514", "13533116 47 10809611619809377372", "13668630 136 17775290464653334423", "13685833 64 18343582932389314506", "13782708 43 17202761643963104823", "13914758 101 13254806707310837483", "14170010 4 18412539934118754680", "14251752 14 17489309655391081153", "14251764 18 17917711309610892769", "14251764 46 18060699490211048159", "14341114 176 18409731781110100133", "14617045 38 18335141977154266339", "14933364 13 18334013895878362197", "15183329 4 18412548695213397040", "15475509 35 14692301574120074790", "17093844 174 11240002257564717655", "17844677 252 18410860957834571897", "18608769 82 17531256092847622579", "20567600 234 10735869578257685434", "21150785 3 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1098, 10, -2 }, { 5, 10, -1 }, { 15, 10, -2 }, { -448, 10, -2 }, { 283, 10, -2 }, { -152, 10, -2 }, { -1, 10, -1 }, { -11, 10, -2 }, { 5, 10, -2 }, { 22, 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 { 988232, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 286, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 9, 2, 11, 7, 3, 4, 10, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.14", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.33", "20 0.62", "21 0.37", "22 0.12", "23 0.15", "24 0.38", "3 -0.57", "4 -0.3", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.06", "5 -0.51", "6 0.14", "7 0.3", "8 -0.14" } }, { 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 { 5, 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 { "6", "1 3 acceptor", "1 5 acceptor", "4 6 9 10 11 hydrophobe", "4 7 12 13 14 hydrophobe", "6 4 5 20 22 23 24 rings", "6 8 15 16 17 18 19 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 1 } } }