PC-Compounds ::= { { id { id cid 61120 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 11, 18, 11, 15, 40, 8, 9, 12, 6, 7, 10, 11, 8, 20, 21, 9, 22, 23, 24, 25, 26, 27, 13, 14, 28, 29, 30, 15, 31, 16, 32, 17, 17, 33, 34, 19, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, 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, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -12576, 10, -4 }, { -3982, 10, -4 }, { -27665, 10, -4 }, { 34506, 10, -4 }, { 5253, 10, -4 }, { 14882, 10, -4 }, { 13959, 10, -4 }, { 26795, 10, -4 }, { 26199, 10, -4 }, { -3344, 10, -4 }, { -4145, 10, -4 }, { 46241, 10, -4 }, { -11682, 10, -4 }, { -2761, 10, -4 }, { -19495, 10, -4 }, { -10573, 10, -4 }, { -18942, 10, -4 }, { -22058, 10, -4 }, { -30614, 10, -4 }, { 9695, 10, -4 }, { 18871, 10, -4 }, { 17596, 10, -4 }, { 8115, 10, -4 }, { 33175, 10, -4 }, { 23342, 10, -4 }, { 23422, 10, -4 }, { 32096, 10, -4 }, { 52727, 10, -4 }, { 52247, 10, -4 }, { 4352, 10, -3 }, { -12242, 10, -4 }, { 3153, 10, -4 }, { -10228, 10, -4 }, { -25023, 10, -4 }, { -2839, 10, -3 }, { -16739, 10, -4 }, { -37996, 10, -4 }, { -24395, 10, -4 }, { -35851, 10, -4 }, { -26794, 10, -4 } }, y { { -19924, 10, -4 }, { -22256, 10, -4 }, { 28677, 10, -4 }, { -721, 10, -4 }, { -5845, 10, -4 }, { -3028, 10, -4 }, { -11661, 10, -4 }, { 5693, 10, -4 }, { -3028, 10, -4 }, { 6363, 10, -4 }, { -16947, 10, -4 }, { 7312, 10, -4 }, { 12026, 10, -4 }, { 11696, 10, -4 }, { 2311, 10, -3 }, { 22778, 10, -4 }, { 28485, 10, -4 }, { -30316, 10, -4 }, { -32413, 10, -4 }, { 1728, 10, -4 }, { -1248, 10, -3 }, { -2162, 10, -3 }, { -13435, 10, -4 }, { 7019, 10, -4 }, { 15667, 10, -4 }, { 6516, 10, -4 }, { -8438, 10, -4 }, { 8554, 10, -4 }, { 229, 10, -3 }, { 17259, 10, -4 }, { 786, 10, -3 }, { 7466, 10, -4 }, { 26905, 10, -4 }, { 37102, 10, -4 }, { -27422, 10, -4 }, { -3958, 10, -3 }, { -40308, 10, -4 }, { -35133, 10, -4 }, { -23174, 10, -4 }, { 23707, 10, -4 } }, z { { 3414, 10, -4 }, { -17901, 10, -4 }, { -14769, 10, -4 }, { 251, 10, -4 }, { -2676, 10, -4 }, { -14518, 10, -4 }, { 8787, 10, -4 }, { -10452, 10, -4 }, { 12121, 10, -4 }, { 92, 10, -3 }, { -6879, 10, -4 }, { 3666, 10, -4 }, { -8684, 10, -4 }, { 13767, 10, -4 }, { -5415, 10, -4 }, { 17036, 10, -4 }, { 7446, 10, -4 }, { 787, 10, -4 }, { 13098, 10, -4 }, { -22929, 10, -4 }, { -18488, 10, -4 }, { 5822, 10, -4 }, { 17904, 10, -4 }, { -19278, 10, -4 }, { -7441, 10, -4 }, { 16681, 10, -4 }, { 19632, 10, -4 }, { -5078, 10, -4 }, { 11331, 10, -4 }, { 7379, 10, -4 }, { -18706, 10, -4 }, { 21778, 10, -4 }, { 27077, 10, -4 }, { 1006, 10, -3 }, { -7673, 10, -4 }, { -1648, 10, -4 }, { 11436, 10, -4 }, { 21692, 10, -4 }, { 15766, 10, -4 }, { -23084, 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 "0000EEC000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 46109, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10382601 240 17331396983254962713", "10764073 3 14901214275795918538", "11582403 64 16445289198147610573", "121448 382 18269539555953727877", "12423570 1 15258550276334562094", "12788726 201 18335687377786952915", "13132413 78 17764883771969763113", "13134695 92 17907580585930441767", "14181834 199 17266945785094088703", "14787075 74 18200013085212514829", "14817 1 14493858274210110295", "15490181 8 17912645705033740850", "15852999 172 18195802960125109684", "15906896 17 18338220596832327847", "16945 1 18334574650602400447", "17357779 13 18058438980066686311", "1813 80 17909844454386042014", "19765921 60 17982714291174676197", "20097449 115 18050289472584915499", "20510252 161 18339359785773919138", "20600515 1 17626969790741042294", "20645476 183 18266724801902092972", "21041028 32 18051421965535472499", "21330990 113 17486248679159245990", "21524375 3 17983560919480670060", "22112679 90 17978540794016822939", "2255824 54 17261596175693303205", "23419403 2 17912352423281747369", "23557571 272 18271252737156807244", "23598288 3 18340192051704792842", "2748010 2 17987534640503149054", "3071541 236 18339348669981650296", "3250762 1 17984447168660562038", "394222 165 17692512430813630993", "4340502 62 18123194502953141649", "4409770 3 18340194276028217647", "474 4 17838614457575313712", "5845 1 12278203887449366054", "68521 5 18336547238881982126", "7164475 11 18262244429679373278", "7364860 26 16979832035782472116", "81228 2 18266203749064630387", "9981440 41 17559366121229187690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36842, 10, -2 }, { 508, 10, -2 }, { 391, 10, -2 }, { 161, 10, -2 }, { 519, 10, -2 }, { 16, 10, -2 }, { -6, 10, -2 }, { -93, 10, -2 }, { 79, 10, -2 }, { -578, 10, -2 }, { 32, 10, -2 }, { -27, 10, -2 }, { 22, 10, -2 }, { 79, 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 { 768659, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 209, 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, 17, 12, 38, 45, 41, 46, 4, 11, 43, 14, 31, 35, 9, 29, 25, 20, 50, 16, 13, 8, 28, 2, 48, 26, 22, 44, 34, 47, 37, 6, 24, 3, 19, 49, 21, 36, 53, 32, 52, 5, 18, 40, 10, 7, 42, 39, 51, 30, 15, 23, 33, 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 { "21", "1 -0.43", "10 -0.14", "11 0.66", "12 0.27", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.28", "2 -0.57", "3 -0.53", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.81", "40 0.45", "5 0.2", "8 0.27", "9 0.27" } }, { 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 { 52, 10, -1 } }, { 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 { "5", "1 2 acceptor", "1 3 donor", "1 4 cation", "6 10 13 14 15 16 17 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 19, 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 } } }