PC-Compounds ::= { { id { id cid 68514500 }, 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 { o, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 24, 49, 3, 7, 11, 13, 14, 19, 19, 20, 39, 19, 21, 8, 12, 9, 27, 28, 10, 29, 30, 11, 31, 32, 33, 34, 13, 14, 15, 16, 17, 18, 21, 35, 22, 36, 23, 37, 24, 25, 38, 40, 26, 41, 26, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 25, bottom 24, below 38, parity counterclockwise, type tetrahedral } }, 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 { { 45553, 10, -4 }, { -3211, 10, -3 }, { -2649, 10, -3 }, { 1039, 10, -3 }, { 33133, 10, -4 }, { 20675, 10, -4 }, { -24091, 10, -4 }, { -28641, 10, -4 }, { -40515, 10, -4 }, { -51075, 10, -4 }, { -45216, 10, -4 }, { -12439, 10, -4 }, { -14492, 10, -4 }, { -1243, 10, -4 }, { -5278, 10, -4 }, { -2684, 10, -4 }, { -865, 10, -4 }, { -776, 10, -4 }, { 2079, 10, -3 }, { 34784, 10, -4 }, { 8725, 10, -4 }, { 805, 10, -3 }, { 8139, 10, -4 }, { 47192, 10, -4 }, { 35933, 10, -4 }, { 12551, 10, -4 }, { -20468, 10, -4 }, { -31616, 10, -4 }, { -37035, 10, -4 }, { -44927, 10, -4 }, { -54787, 10, -4 }, { -59653, 10, -4 }, { -4397, 10, -3 }, { -5178, 10, -3 }, { -12038, 10, -4 }, { -4228, 10, -4 }, { -4141, 10, -4 }, { 26182, 10, -4 }, { 41071, 10, -4 }, { 8575, 10, -4 }, { 115, 10, -2 }, { 11638, 10, -4 }, { 48665, 10, -4 }, { 56192, 10, -4 }, { 44449, 10, -4 }, { 26978, 10, -4 }, { 37352, 10, -4 }, { 19496, 10, -4 }, { 53591, 10, -4 } }, y { { -26618, 10, -4 }, { 9, 10, -2 }, { 13108, 10, -4 }, { -8379, 10, -4 }, { -14068, 10, -4 }, { -21272, 10, -4 }, { -8884, 10, -4 }, { -23007, 10, -4 }, { -25874, 10, -4 }, { -1484, 10, -3 }, { -1272, 10, -4 }, { -2522, 10, -4 }, { 1096, 10, -3 }, { -9087, 10, -4 }, { 21915, 10, -4 }, { -15616, 10, -4 }, { 29097, 10, -4 }, { 25334, 10, -4 }, { -14599, 10, -4 }, { -7352, 10, -4 }, { -21586, 10, -4 }, { 39698, 10, -4 }, { 35937, 10, -4 }, { -12707, 10, -4 }, { 7616, 10, -4 }, { 43119, 10, -4 }, { -29901, 10, -4 }, { -24949, 10, -4 }, { -26565, 10, -4 }, { -3557, 10, -3 }, { -1439, 10, -3 }, { -1716, 10, -3 }, { -629, 10, -4 }, { 685, 10, -3 }, { -16074, 10, -4 }, { 26553, 10, -4 }, { 19904, 10, -4 }, { -9347, 10, -4 }, { -1832, 10, -3 }, { -26932, 10, -4 }, { 45281, 10, -4 }, { 38606, 10, -4 }, { -7631, 10, -4 }, { -11368, 10, -4 }, { 9891, 10, -4 }, { 11658, 10, -4 }, { 13053, 10, -4 }, { 51371, 10, -4 }, { -29658, 10, -4 } }, z { { -21103, 10, -4 }, { -6173, 10, -4 }, { -6345, 10, -4 }, { 1979, 10, -4 }, { 1017, 10, -4 }, { 1955, 10, -3 }, { -935, 10, -4 }, { 184, 10, -4 }, { -9065, 10, -4 }, { -8011, 10, -4 }, { -11945, 10, -4 }, { 269, 10, -3 }, { -867, 10, -4 }, { 8776, 10, -4 }, { 817, 10, -4 }, { 20849, 10, -4 }, { -10296, 10, -4 }, { 13568, 10, -4 }, { 7854, 10, -4 }, { -11491, 10, -4 }, { 25808, 10, -4 }, { -8657, 10, -4 }, { 15208, 10, -4 }, { -18595, 10, -4 }, { -8911, 10, -4 }, { 4095, 10, -4 }, { -2216, 10, -4 }, { 10561, 10, -4 }, { -19451, 10, -4 }, { -65, 10, -2 }, { 2307, 10, -4 }, { -14417, 10, -4 }, { -22813, 10, -4 }, { -8653, 10, -4 }, { 26288, 10, -4 }, { -2032, 10, -3 }, { 22369, 10, -4 }, { -18012, 10, -4 }, { 567, 10, -3 }, { 35246, 10, -4 }, { -17311, 10, -4 }, { 25137, 10, -4 }, { -28185, 10, -4 }, { -12489, 10, -4 }, { -2396, 10, -4 }, { -41, 10, -2 }, { -18313, 10, -4 }, { 537, 10, -3 }, { -25652, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041572C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 59867, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50851, 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 { "10369192 42 16986277691536778706", "11524674 6 17480005837279952576", "11578080 2 17099698805062651669", "12156800 1 14712492987956173204", "12166972 35 17386550389733868610", "12293681 160 18114186315385924186", "12553582 1 18338508652194638947", "12788726 201 18047751503400215067", "13009979 54 17682657554943312186", "13149001 5 18116724103902332290", "133893 2 18265621064158548977", "13402501 40 18120087536364267704", "13965767 371 15379620272033718888", "14790565 3 17835235645822850549", "14910302 57 17772471175538650558", "14955137 171 18196961940508304889", "15475509 8 18129947754962705941", "15664445 248 18341607131274300394", "17909252 39 17908995644341935791", "1813 80 18201995538794410055", "20028762 73 16465023684084031771", "20567600 347 17545867691435916703", "20600515 1 18057298653227442737", "20642791 105 17034125946059194617", "20642791 239 18187368696934502661", "20642791 35 18409160026700646845", "20691752 17 17532916415450423797", "20775438 99 17764575917078107127", "20905425 154 18265593485751619272", "2132832 1 17534598453392635482", "23366157 5 17897138403947707441", "23419403 2 17684119106681136291", "23557571 272 18129365026315647578", "23559900 14 18130215065058230919", "238 59 17906462369598415052", "238918 7 17328302961707880138", "3298306 158 17833552679835153916", "352729 6 17255096971310189405", "5085150 59 17763178438616698892", "57527295 17 17912951631560286101", "57527585 103 17680747905725960642", "6138700 20 18190725622209528072", "621550 5 17417810591537410970", "70251023 43 18270128911556164406", "7364860 26 18195509610159931025", "84936 31 17343763044440367760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50429, 10, -2 }, { 783, 10, -2 }, { 497, 10, -2 }, { 198, 10, -2 }, { 372, 10, -2 }, { 526, 10, -2 }, { -67, 10, -2 }, { -689, 10, -2 }, { 622, 10, -2 }, { -372, 10, -2 }, { -54, 10, -2 }, { -156, 10, -2 }, { -125, 10, -2 }, { 96, 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 { 1096459, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 274, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 52, 69, 40, 15, 61, 62, 9, 23, 46, 6, 59, 72, 21, 3, 44, 65, 16, 10, 56, 38, 54, 49, 71, 37, 42, 33, 63, 50, 25, 75, 53, 30, 32, 36, 35, 64, 12, 13, 20, 41, 76, 58, 2, 78, 43, 14, 24, 22, 26, 55, 73, 5, 17, 48, 29, 28, 4, 18, 7, 34, 66, 11, 57, 51, 19, 68, 45, 77, 47, 70, 8, 27, 39, 74, 67, 79, 60 } } } } }, 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 -0.68", "11 0.26", "12 -0.05", "13 0.23", "14 0.36", "15 0.05", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.72", "2 0.31", "20 0.37", "21 0.16", "22 -0.15", "23 -0.15", "24 0.28", "26 -0.15", "3 -0.71", "35 0.15", "36 0.15", "37 0.15", "39 0.4", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "48 0.15", "49 0.4", "5 -0.87", "6 -0.62", "7 -0.33", "8 0.18" } }, { 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 { 58, 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 { "10", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "4 4 5 6 19 cation", "5 2 3 7 12 13 rings", "6 15 17 18 22 23 26 rings", "6 2 7 8 9 10 11 rings", "6 4 6 14 16 19 21 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }