PC-Compounds ::= { { id { id cid 1470719 }, 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 }, element { o, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 8, 20, 6, 7, 9, 6, 12, 12, 13, 14, 21, 8, 10, 11, 13, 23, 24, 25, 15, 26, 16, 27, 14, 28, 18, 17, 29, 17, 30, 31, 19, 32, 22, 33, 34, 35, 36, 22, 37, 38 }, order { single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, 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, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -19603, 10, -4 }, { -13635, 10, -4 }, { 9514, 10, -4 }, { 16711, 10, -4 }, { 41738, 10, -4 }, { -32, 10, -2 }, { -27498, 10, -4 }, { -6775, 10, -4 }, { -986, 10, -3 }, { -34362, 10, -4 }, { -34345, 10, -4 }, { 18852, 10, -4 }, { 3729, 10, -4 }, { 32591, 10, -4 }, { -48074, 10, -4 }, { -48057, 10, -4 }, { -54923, 10, -4 }, { 35885, 10, -4 }, { 49358, 10, -4 }, { -21806, 10, -4 }, { 54734, 10, -4 }, { 59025, 10, -4 }, { -1875, 10, -4 }, { -6473, 10, -4 }, { -18283, 10, -4 }, { -29139, 10, -4 }, { -29099, 10, -4 }, { 254, 10, -3 }, { -53418, 10, -4 }, { -53388, 10, -4 }, { -65598, 10, -4 }, { 28469, 10, -4 }, { 52323, 10, -4 }, { -17835, 10, -4 }, { -32639, 10, -4 }, { -17857, 10, -4 }, { 61876, 10, -4 }, { 69585, 10, -4 } }, y { { 16289, 10, -4 }, { -10976, 10, -4 }, { -5722, 10, -4 }, { 17271, 10, -4 }, { 9653, 10, -4 }, { -1297, 10, -4 }, { -8377, 10, -4 }, { 11996, 10, -4 }, { -24983, 10, -4 }, { -7356, 10, -4 }, { -6836, 10, -4 }, { 3978, 10, -4 }, { 20945, 10, -4 }, { -322, 10, -4 }, { -4797, 10, -4 }, { -4277, 10, -4 }, { -3258, 10, -4 }, { -13798, 10, -4 }, { -17235, 10, -4 }, { 30421, 10, -4 }, { 5928, 10, -4 }, { -7243, 10, -4 }, { -28173, 10, -4 }, { -26259, 10, -4 }, { -31812, 10, -4 }, { -8525, 10, -4 }, { -7615, 10, -4 }, { 31712, 10, -4 }, { -3996, 10, -4 }, { -3075, 10, -4 }, { -1261, 10, -4 }, { -21718, 10, -4 }, { -27678, 10, -4 }, { 35273, 10, -4 }, { 32002, 10, -4 }, { 34876, 10, -4 }, { 14094, 10, -4 }, { -9689, 10, -4 } }, z { { -202, 10, -4 }, { 382, 10, -4 }, { 242, 10, -4 }, { -269, 10, -4 }, { -133, 10, -4 }, { 16, 10, -3 }, { 34, 10, -3 }, { -127, 10, -4 }, { -2087, 10, -4 }, { -11759, 10, -4 }, { 12395, 10, -4 }, { 19, 10, -4 }, { -334, 10, -4 }, { 97, 10, -4 }, { -11804, 10, -4 }, { 12349, 10, -4 }, { 25, 10, -3 }, { 387, 10, -4 }, { 449, 10, -4 }, { -509, 10, -4 }, { -66, 10, -4 }, { 219, 10, -4 }, { 4708, 10, -4 }, { -12429, 10, -4 }, { -431, 10, -4 }, { -2122, 10, -3 }, { 21883, 10, -4 }, { -566, 10, -4 }, { -21225, 10, -4 }, { 21735, 10, -4 }, { 215, 10, -4 }, { 568, 10, -4 }, { 675, 10, -4 }, { 8468, 10, -4 }, { -531, 10, -4 }, { -9701, 10, -4 }, { -253, 10, -4 }, { 261, 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 "001670FF00000021" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 981719, 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 { 35658, 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 { "10906281 52 18270419263966155182", "11315181 36 17822015302940783616", "12236239 1 17918275372636122419", "12516196 113 18272086123657063120", "12553582 1 18409719686344986330", "12760667 363 18412261705783807218", "12788726 201 18335695005696025416", "13140716 1 18195251237258703459", "13288520 33 18411139121375244405", "13544653 18 18410294717951688404", "13551218 46 18271529706217595422", "13685833 64 18335144223880896891", "13862211 1 18411696590824094287", "14251764 18 18272094907424320257", "14790565 3 18410581664632578441", "14840074 17 18202002144327433430", "15099037 51 18409164437225780599", "15196674 1 18338516335817083492", "16752209 62 18337379457477934339", "17349148 13 17846502573178456143", "17492 89 18193555563313130234", "17857418 61 18342172267713734842", "1813 80 18340220629947448660", "19141452 34 18201439219922496663", "19784866 140 18114177514713046163", "200 152 18272647952539656461", "21029758 11 18341889710015239320", "21033648 29 18114444743615753173", "21236236 1 18339924814423251633", "21267235 1 18409737240335247766", "21279426 13 18190738639912068943", "21641784 216 18114761355883813724", "22182313 1 18057616360226418111", "23175994 123 18186523232985931181", "23402539 116 18272366482063615719", "23522609 53 18127721346321370440", "23557571 272 18272377434578516564", "23559900 14 18267016340282882760", "26918003 58 18040155140625130851", "283562 15 18338796719914422697", "2871803 45 18333447626057808362", "3004659 81 18186518800706256174", "3286 77 16916777548238226633", "335352 9 18410855473661858629", "34797466 226 16008761211799302454", "34934 24 18339636867078259070", "350125 39 18411421691526943745", "4214541 1 18338516335848978852", "5104073 3 18339636725644909112", "5171179 24 17916284169905873417", "5283173 99 18041831809974422644", "542803 24 17203331126086717402", "559249 180 18190454961965398746", "59755656 215 18338798914178812231", "9709674 26 18340774741475560766" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42696, 10, -2 }, { 1266, 10, -2 }, { 231, 10, -2 }, { 88, 10, -2 }, { 751, 10, -2 }, { 113, 10, -2 }, { 3, 10, -2 }, { -382, 10, -2 }, { 23, 10, -2 }, { -23, 10, -2 }, { -9, 10, -2 }, { -116, 10, -2 }, { -18, 10, -2 }, { -5, 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 { 933174, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2286, 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 { 33, 50, 12, 24, 7, 18, 40, 49, 23, 19, 8, 39, 46, 48, 17, 11, 38, 16, 45, 37, 6, 47, 42, 21, 14, 25, 22, 44, 36, 5, 10, 26, 32, 9, 43, 35, 15, 2, 41, 4, 13, 31, 29, 34, 1, 3, 30, 28, 20, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.62", "13 0.16", "14 0.31", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.28", "21 0.16", "22 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "4 -0.62", "5 -0.62", "6 0.41", "7 0.1", "8 0.08", "9 0.37" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 5 acceptor", "3 2 3 6 cation", "3 3 4 12 cation", "6 3 4 6 8 12 13 rings", "6 5 14 18 19 21 22 rings", "6 7 10 11 15 16 17 rings" } } }, count { heavy-atom 22, 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 } } }