PC-Compounds ::= { { id { id cid 66584030 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 7, 9, 12, 21, 18, 22, 11, 8, 9, 11, 13, 14, 8, 16, 17, 11, 12, 15, 20, 13, 23, 15, 24, 25, 18, 26, 19, 27, 19, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 16318, 10, -4 }, { -35367, 10, -4 }, { 59554, 10, -4 }, { -11268, 10, -4 }, { 5457, 10, -4 }, { -22739, 10, -4 }, { 26475, 10, -4 }, { 18862, 10, -4 }, { 3033, 10, -4 }, { -46509, 10, -4 }, { -9867, 10, -4 }, { -35086, 10, -4 }, { -232, 10, -2 }, { -34164, 10, -4 }, { -46048, 10, -4 }, { 40193, 10, -4 }, { 25227, 10, -4 }, { 46249, 10, -4 }, { 38881, 10, -4 }, { -59316, 10, -4 }, { -23235, 10, -4 }, { 66549, 10, -4 }, { -14164, 10, -4 }, { -33994, 10, -4 }, { -54856, 10, -4 }, { 45437, 10, -4 }, { 19564, 10, -4 }, { 43704, 10, -4 }, { -58, 10, -1 }, { -62645, 10, -4 }, { -67332, 10, -4 }, { -25266, 10, -4 }, { -2014, 10, -3 }, { -15315, 10, -4 }, { 66586, 10, -4 }, { 6275, 10, -3 }, { 7698, 10, -3 } }, y { { -18755, 10, -4 }, { 23354, 10, -4 }, { 8928, 10, -4 }, { -30378, 10, -4 }, { -1406, 10, -4 }, { -10231, 10, -4 }, { -6379, 10, -4 }, { 1997, 10, -4 }, { -12092, 10, -4 }, { 4203, 10, -4 }, { -18047, 10, -4 }, { 10329, 10, -4 }, { 3112, 10, -4 }, { -16358, 10, -4 }, { -9139, 10, -4 }, { -4235, 10, -4 }, { 12901, 10, -4 }, { 6625, 10, -4 }, { 15096, 10, -4 }, { 11775, 10, -4 }, { 28813, 10, -4 }, { -112, 10, -4 }, { 738, 10, -3 }, { -26723, 10, -4 }, { -14055, 10, -4 }, { -11144, 10, -4 }, { 1958, 10, -3 }, { 23514, 10, -4 }, { 20388, 10, -4 }, { 15281, 10, -4 }, { 5592, 10, -4 }, { 39254, 10, -4 }, { 238, 10, -2 }, { 28933, 10, -4 }, { -10284, 10, -4 }, { 263, 10, -4 }, { 3204, 10, -4 } }, z { { -8718, 10, -4 }, { -6925, 10, -4 }, { 91, 10, -4 }, { -31, 10, -2 }, { 6975, 10, -4 }, { 0, 10, 0 }, { -2319, 10, -4 }, { 5887, 10, -4 }, { -253, 10, -4 }, { 2218, 10, -4 }, { -1192, 10, -4 }, { -2932, 10, -4 }, { -4039, 10, -4 }, { 515, 10, -3 }, { 6259, 10, -4 }, { -4413, 10, -4 }, { 12207, 10, -4 }, { 196, 10, -3 }, { 10166, 10, -4 }, { 3482, 10, -4 }, { -12067, 10, -4 }, { -8434, 10, -4 }, { -8225, 10, -4 }, { 8411, 10, -4 }, { 10306, 10, -4 }, { -10905, 10, -4 }, { 18637, 10, -4 }, { 15069, 10, -4 }, { 10114, 10, -4 }, { -6343, 10, -4 }, { 7662, 10, -4 }, { -14673, 10, -4 }, { -21302, 10, -4 }, { -45, 10, -2 }, { -4371, 10, -4 }, { -18701, 10, -4 }, { -8785, 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 "03F7FDDE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 773085, 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 { 35595, 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 { "10165383 225 18342743996680568657", "10411042 1 17832710450092804771", "10498660 4 18261667061505174797", "10670039 82 18260266335241519500", "10730089 173 18333734615519436508", "10759866 29 18114737123551046496", "11595378 159 17458614588803860344", "11796584 16 11312059841984199476", "12107183 9 17391897172729162384", "12236239 1 16805321102323180434", "12390115 104 18269283378508717257", "12403259 415 18130222765586290440", "12596602 18 16371010736370667008", "12730499 353 18272095976481384235", "13402501 40 18413951689283413209", "14251752 14 18408042888959286486", "15183329 4 18131359579374316442", "19784866 170 18335422357494110587", "200 152 15769783459393319434", "20281389 69 18333167272067607328", "20645477 56 18412545426759355791", "20645477 70 17346328072551970974", "21033648 29 18271516580786677976", "21279426 13 18270123397166166950", "21709351 56 17988358273296062958", "221357 26 17989486294721928152", "23198884 109 16415480450223252369", "23227448 37 18271240646438961719", "23402539 116 18412258475752116527", "23402655 69 17846779598278884723", "23557571 272 18408328795308265373", "23559900 14 17846215609829400288", "3004659 81 18409736132777257878", "335352 9 18273498979499303894", "350125 39 18411421682857225249", "3524813 1 18341324544133000001", "3545911 37 18413390938284253443", "5104073 3 18263088738893620411", "59755656 215 18271813401955700462", "59755656 520 18410288129604199607", "7808743 9 18336545022926640760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43401, 10, -2 }, { 1348, 10, -2 }, { 253, 10, -2 }, { 99, 10, -2 }, { 764, 10, -2 }, { 4, 10, -2 }, { -1, 10, -2 }, { 516, 10, -2 }, { -11, 10, -2 }, { -201, 10, -2 }, { -58, 10, -2 }, { 28, 10, -2 }, { 31, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 936307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2418, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 37, 49, 53, 39, 16, 75, 27, 40, 22, 59, 13, 24, 36, 7, 47, 66, 30, 64, 19, 3, 51, 28, 20, 4, 55, 23, 46, 9, 18, 29, 43, 70, 1, 81, 56, 33, 44, 52, 69, 14, 17, 31, 50, 67, 6, 10, 35, 54, 21, 76, 45, 68, 60, 73, 84, 8, 72, 77, 42, 62, 78, 34, 79, 48, 12, 63, 32, 57, 25, 80, 74, 65, 41, 38, 15, 71, 82, 58, 83, 11, 26, 61, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 -0.14", "11 0.57", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.14", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.36", "4 -0.57", "5 -0.57", "6 0.09", "7 0.04", "8 0.23", "9 0.29" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 7 8 9 rings", "6 6 10 12 13 14 15 rings", "6 7 8 16 17 18 19 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 4 } } }