PC-Compounds ::= { { id { id cid 1549158 }, 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 }, element { s, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 16, 4, 9, 21, 5, 12, 15, 16, 15, 22, 23, 15, 24, 25, 16, 26, 27, 10, 11, 13, 17, 14, 18, 13, 14, 19, 20 }, order { double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -57516, 10, -4 }, { 27586, 10, -4 }, { -27936, 10, -4 }, { 357, 10, -2 }, { -32798, 10, -4 }, { 56996, 10, -4 }, { 49904, 10, -4 }, { -51017, 10, -4 }, { 13598, 10, -4 }, { 8105, 10, -4 }, { 5256, 10, -4 }, { -14068, 10, -4 }, { -5727, 10, -4 }, { -8577, 10, -4 }, { 4695, 10, -3 }, { -46458, 10, -4 }, { 14295, 10, -4 }, { 9412, 10, -4 }, { -9915, 10, -4 }, { -14993, 10, -4 }, { 31266, 10, -4 }, { 56266, 10, -4 }, { 6538, 10, -3 }, { 58679, 10, -4 }, { 43435, 10, -4 }, { -60936, 10, -4 }, { -44584, 10, -4 } }, y { { -91, 10, -2 }, { -6333, 10, -4 }, { -166, 10, -4 }, { 4309, 10, -4 }, { 1864, 10, -4 }, { 13023, 10, -4 }, { -7525, 10, -4 }, { 16306, 10, -4 }, { -4777, 10, -4 }, { 7893, 10, -4 }, { -15907, 10, -4 }, { -1699, 10, -4 }, { 9431, 10, -4 }, { -14368, 10, -4 }, { 3619, 10, -4 }, { 3429, 10, -4 }, { 16782, 10, -4 }, { -25832, 10, -4 }, { 19341, 10, -4 }, { -23103, 10, -4 }, { -15706, 10, -4 }, { 21805, 10, -4 }, { 11466, 10, -4 }, { -8168, 10, -4 }, { -15198, 10, -4 }, { 18394, 10, -4 }, { 24086, 10, -4 } }, z { { -6578, 10, -4 }, { 2346, 10, -4 }, { 6065, 10, -4 }, { 3441, 10, -4 }, { -5311, 10, -4 }, { -3809, 10, -4 }, { -10675, 10, -4 }, { -2866, 10, -4 }, { 3282, 10, -4 }, { 526, 10, -3 }, { 223, 10, -3 }, { 5135, 10, -4 }, { 6188, 10, -4 }, { 3156, 10, -4 }, { -3176, 10, -4 }, { -4688, 10, -4 }, { 6122, 10, -4 }, { 687, 10, -4 }, { 7737, 10, -4 }, { 2331, 10, -4 }, { 1329, 10, -4 }, { 1213, 10, -4 }, { -9298, 10, -4 }, { -15728, 10, -4 }, { -11984, 10, -4 }, { -2463, 10, -4 }, { -1864, 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 "0017A36600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 551742, 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 { 3559, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10014705 185 18261678181132929072", "106641 1 10665526131162900116", "11401426 45 18413385445047494624", "117890 112 16515400755076937852", "12507557 5 11963395124821653567", "12670543 26 18271528602405127972", "12714333 28 18040432200359545837", "13533116 47 16805875196597383202", "13760787 19 17458343056755652778", "14123238 8 17603584127805979029", "14251718 22 18413388761004924687", "14350574 20 18059573637622718283", "14528608 73 18410854369375351724", "14911166 2 18343020007978824298", "14993402 34 17775001293079177419", "15048467 5 17894347782668774188", "15501527 24 18343300383512465901", "17834072 33 18060415841458594421", "17834072 8 18408892828342661622", "17834076 25 18113335310386364456", "187816 3 18131634490849675731", "19141452 34 11169917199069356544", "200 152 16630528427209108307", "20281389 69 17240196625394653453", "20645477 70 18271810069172368366", "20767249 213 17385723625076020908", "20871999 31 18340762762157696463", "21029758 11 18131071545492422016", "21150785 3 18270962452537579828", "21267235 1 18272652390063975007", "21637258 2 14405179534741283020", "23035841 295 17561082514661999151", "23402539 116 18341890788120433621", "23402655 69 18341324493004602021", "23559900 14 16558457699630772394", "26918003 58 8718828700069146287", "293599 30 18334295361711276360", "33382 64 14979684290197604254", "366044 4 18408039623740007123", "3759504 43 17895196640090006619", "42 15 9727633912186919795", "42788 4 18335420166375019729", "465052 167 11239992395085539908", "4990 188 17988925560976523015" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29825, 10, -2 }, { 1308, 10, -2 }, { 139, 10, -2 }, { 84, 10, -2 }, { 52, 10, -2 }, { 7, 10, -2 }, { 5, 10, -2 }, { -256, 10, -2 }, { 508, 10, -2 }, { -35, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 604774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1753, 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 { 1, 8, 22, 21, 20, 23, 10, 15, 16, 18, 19, 12, 26, 9, 7, 4, 3, 17, 11, 25, 5, 6, 24, 14, 13, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.38", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 -0.15", "15 0.55", "16 0.65", "17 0.15", "18 0.15", "19 0.15", "2 -0.46", "20 0.15", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "25 0.4", "26 0.37", "27 0.37", "3 -0.18", "4 -0.49", "5 -0.21", "6 -0.85", "7 -0.85", "8 -0.8", "9 0.1" } }, { 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 { 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 2 donor", "1 6 donor", "1 7 donor", "1 8 donor", "4 4 6 7 15 cation", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 13 } } }