PC-Compounds ::= { { id { id cid 54680873 }, 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 { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 8, 29, 10, 9, 10, 23, 6, 8, 10, 11, 21, 22, 8, 9, 12, 13, 14, 15, 16, 24, 17, 25, 18, 26, 19, 27, 17, 28, 20, 30, 20, 31, 32 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, 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 { { 55303, 10, -4 }, { 5971, 10, -4 }, { -12201, 10, -4 }, { 9453, 10, -4 }, { -4177, 10, -4 }, { -1774, 10, -3 }, { 19063, 10, -4 }, { 6203, 10, -4 }, { 20326, 10, -4 }, { -2796, 10, -4 }, { -28127, 10, -4 }, { 30052, 10, -4 }, { 3222, 10, -3 }, { -39467, 10, -4 }, { -26439, 10, -4 }, { 4195, 10, -3 }, { 43051, 10, -4 }, { -49122, 10, -4 }, { -36091, 10, -4 }, { -47432, 10, -4 }, { -20676, 10, -4 }, { -17651, 10, -4 }, { 10679, 10, -4 }, { 29424, 10, -4 }, { 33106, 10, -4 }, { -40926, 10, -4 }, { -1774, 10, -3 }, { 52246, 10, -4 }, { -2922, 10, -4 }, { -57953, 10, -4 }, { -34791, 10, -4 }, { -54951, 10, -4 } }, y { { 17804, 10, -4 }, { 1817, 10, -3 }, { -2428, 10, -3 }, { -19309, 10, -4 }, { -2889, 10, -4 }, { -305, 10, -4 }, { 2237, 10, -4 }, { 5676, 10, -4 }, { -10439, 10, -4 }, { -16346, 10, -4 }, { 2617, 10, -4 }, { 10932, 10, -4 }, { -14464, 10, -4 }, { -5443, 10, -4 }, { 13393, 10, -4 }, { 6951, 10, -4 }, { -5743, 10, -4 }, { -2724, 10, -4 }, { 16111, 10, -4 }, { 8053, 10, -4 }, { -8973, 10, -4 }, { 7993, 10, -4 }, { -28392, 10, -4 }, { 20902, 10, -4 }, { -24324, 10, -4 }, { -13874, 10, -4 }, { 19863, 10, -4 }, { -8945, 10, -4 }, { 20049, 10, -4 }, { -8998, 10, -4 }, { 24518, 10, -4 }, { 10173, 10, -4 } }, z { { 4517, 10, -4 }, { -15325, 10, -4 }, { -2706, 10, -4 }, { 264, 10, -3 }, { -9381, 10, -4 }, { -15374, 10, -4 }, { -3101, 10, -4 }, { -9501, 10, -4 }, { 2761, 10, -4 }, { -2908, 10, -4 }, { -494, 10, -3 }, { -235, 10, -3 }, { 8936, 10, -4 }, { -3937, 10, -4 }, { 3752, 10, -4 }, { 3834, 10, -4 }, { 9429, 10, -4 }, { 5758, 10, -4 }, { 13448, 10, -4 }, { 1445, 10, -3 }, { -2145, 10, -3 }, { -22526, 10, -4 }, { 7028, 10, -4 }, { -6669, 10, -4 }, { 13422, 10, -4 }, { -10637, 10, -4 }, { 3072, 10, -4 }, { 14255, 10, -4 }, { -18693, 10, -4 }, { 6539, 10, -4 }, { 20201, 10, -4 }, { 21996, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425D2900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523815, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30472, 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 { "10493431 412 18336545014426266520", "10498660 4 15697434413301462969", "11046707 91 12612753514598617177", "11796584 16 14273454769232532449", "12236239 1 18272082803789748767", "12251169 10 18260829319042696543", "12363563 72 15792026553763759741", "12390115 104 18119817065373194924", "12596602 18 18411138047675573561", "12644460 14 17386020502153959364", "12730499 353 13758358865114386293", "12892183 10 18188213108884514425", "13140716 1 17971755725242633260", "13288520 33 12901538036105267408", "13544653 18 17022623039765597501", "13583140 156 16081909521514038780", "13965767 371 17552105917070705385", "14252887 29 17821728304240543514", "14341114 176 18408328769791727755", "14341114 328 18131073718872084449", "14739800 52 17774140414873283480", "14787075 74 18273491295354308011", "14790565 3 17970356030140706084", "14848178 5 13334732431804682256", "14955137 171 17822304508774699284", "15163728 17 16702038455850761729", "15209294 21 18272369771787070069", "15210252 30 13973965372358691211", "15238133 3 17632289056766827944", "15309172 13 18334009467450802959", "15475509 84 17103426398463003915", "1798214 20 7853565803586387481", "1813 80 16805325470426389838", "18785283 64 16951701374747607124", "19862831 5 10447925066359646309", "200 152 18337096931041390519", "20261772 1 18260547831313069542", "20626108 58 12036025632588477169", "20739085 24 18187936023554102620", "21065198 48 18342174440830023705", "21637258 2 13767921359989161449", "21756936 100 18060133275829319740", "221357 26 10879991329386428803", "22854114 59 18260265243918535383", "231179 274 15051728672884448046", "23184049 59 18261111854965961070", "23402655 69 10303814302110843258", "23557571 272 15984824886954826117", "23559900 14 17131562652346700036", "25 1 12751236987116470685", "25147074 1 17898858112826207702", "2748010 2 17542199291497424070", "2838139 119 16199861774340554512", "2871803 45 10807941461593570354", "3004659 81 9583523096630663304", "3472631 163 17418095395383126169", "38570 142 17898597473269262676", "5104073 3 18335419045404452027", "559249 180 11242237559628310185", "633830 44 17988082184028961103", "76465 3 11169909489924442962", "960060 61 10015577324773603082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39674, 10, -2 }, { 1059, 10, -2 }, { 199, 10, -2 }, { 128, 10, -2 }, { 111, 10, -2 }, { 37, 10, -2 }, { 11, 10, -2 }, { -424, 10, -2 }, { -455, 10, -2 }, { 61, 10, -2 }, { -22, 10, -2 }, { -63, 10, -2 }, { -29, 10, -2 }, { -109, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 865415, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2159, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 7, 6, 5, 8, 4, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.62", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.55", "5 -0.12", "6 0.28", "7 0.03", "8 0.05", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 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 2 donor", "1 3 acceptor", "1 4 donor", "6 11 14 15 18 19 20 rings", "6 4 5 7 8 9 10 rings", "6 7 9 12 13 16 17 rings" } } }, count { heavy-atom 20, 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 12 } } }