PC-Compounds ::= { { id { id cid 18770841 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 21, 20, 26, 24, 27, 8, 9, 12, 10, 11, 13, 12, 23, 17, 23, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 15, 16, 17, 18, 21, 36, 22, 37, 19, 20, 38, 24, 39, 24, 25, 25, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -65322, 10, -4 }, { 38493, 10, -4 }, { 60151, 10, -4 }, { -2346, 10, -4 }, { -26273, 10, -4 }, { 6759, 10, -4 }, { 30629, 10, -4 }, { -11506, 10, -4 }, { -8294, 10, -4 }, { -19861, 10, -4 }, { -16707, 10, -4 }, { 8959, 10, -4 }, { -3955, 10, -3 }, { 21615, 10, -4 }, { -45114, 10, -4 }, { -47315, 10, -4 }, { 32469, 10, -4 }, { 2366, 10, -3 }, { 45294, 10, -4 }, { 36585, 10, -4 }, { -58445, 10, -4 }, { -60645, 10, -4 }, { 17876, 10, -4 }, { 47411, 10, -4 }, { -66209, 10, -4 }, { 26675, 10, -4 }, { 71011, 10, -4 }, { -5773, 10, -4 }, { -17836, 10, -4 }, { -14525, 10, -4 }, { -505, 10, -4 }, { -2703, 10, -3 }, { -13234, 10, -4 }, { -10177, 10, -4 }, { -21614, 10, -4 }, { -39346, 10, -4 }, { -4322, 10, -3 }, { 14973, 10, -4 }, { 53447, 10, -4 }, { -66702, 10, -4 }, { 16462, 10, -4 }, { -76613, 10, -4 }, { 30245, 10, -4 }, { 21195, 10, -4 }, { 20432, 10, -4 }, { 80325, 10, -4 }, { 70478, 10, -4 }, { 71211, 10, -4 } }, y { { -21484, 10, -4 }, { 26407, 10, -4 }, { 9261, 10, -4 }, { -3602, 10, -4 }, { 10986, 10, -4 }, { -24927, 10, -4 }, { -27946, 10, -4 }, { -595, 10, -3 }, { 2104, 10, -4 }, { 6572, 10, -4 }, { 14405, 10, -4 }, { -11736, 10, -4 }, { 7854, 10, -4 }, { -5941, 10, -4 }, { -3885, 10, -4 }, { 16469, 10, -4 }, { -14721, 10, -4 }, { 7869, 10, -4 }, { -9291, 10, -4 }, { 13022, 10, -4 }, { -7007, 10, -4 }, { 13347, 10, -4 }, { -32331, 10, -4 }, { 4431, 10, -4 }, { 1609, 10, -4 }, { 3479, 10, -3 }, { -304, 10, -4 }, { -8438, 10, -4 }, { -14582, 10, -4 }, { -5523, 10, -4 }, { 5032, 10, -4 }, { 4802, 10, -4 }, { 1458, 10, -3 }, { 22456, 10, -4 }, { 18161, 10, -4 }, { -10815, 10, -4 }, { 25737, 10, -4 }, { 1423, 10, -3 }, { -16367, 10, -4 }, { 20072, 10, -4 }, { -42994, 10, -4 }, { -69, 10, -3 }, { 45074, 10, -4 }, { 32174, 10, -4 }, { 34406, 10, -4 }, { 5433, 10, -4 }, { -5167, 10, -4 }, { -7437, 10, -4 } }, z { { 8692, 10, -4 }, { 3049, 10, -4 }, { 33, 10, -4 }, { 943, 10, -4 }, { 2703, 10, -4 }, { -2099, 10, -4 }, { -3443, 10, -4 }, { 12221, 10, -4 }, { -11279, 10, -4 }, { 15115, 10, -4 }, { -7832, 10, -4 }, { -533, 10, -4 }, { 11, 10, -4 }, { -316, 10, -4 }, { 5091, 10, -4 }, { -7738, 10, -4 }, { -1856, 10, -4 }, { 1335, 10, -4 }, { -1693, 10, -4 }, { 146, 10, -3 }, { 2424, 10, -4 }, { -10407, 10, -4 }, { -3474, 10, -4 }, { -56, 10, -4 }, { -5325, 10, -4 }, { 458, 10, -3 }, { -1607, 10, -4 }, { 21237, 10, -4 }, { 9913, 10, -4 }, { -16117, 10, -4 }, { -18422, 10, -4 }, { 23216, 10, -4 }, { 18649, 10, -4 }, { -4232, 10, -4 }, { -16878, 10, -4 }, { 11126, 10, -4 }, { -11671, 10, -4 }, { 2554, 10, -4 }, { -291, 10, -3 }, { -16411, 10, -4 }, { -4755, 10, -4 }, { -7478, 10, -4 }, { 5698, 10, -4 }, { 13688, 10, -4 }, { -4403, 10, -4 }, { -1264, 10, -4 }, { -11397, 10, -4 }, { 6693, 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 "011E6B9900000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 128576, 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 { 45852, 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 { "10 15 18261386798205113904", "10165383 225 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18192997238870720852", "59755656 215 18409168788317658982", "6669772 16 17486193806588910737" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52585, 10, -2 }, { 1687, 10, -2 }, { 298, 10, -2 }, { 97, 10, -2 }, { 877, 10, -2 }, { 33, 10, -2 }, { 1, 10, -1 }, { -97, 10, -2 }, { -88, 10, -2 }, { -206, 10, -2 }, { 1, 10, -2 }, { 91, 10, -2 }, { -1, 10, -1 }, { 178, 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 { 1135705, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2907, 10, -1 } } } } }, 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 { 6, 34, 36, 17, 8, 32, 22, 27, 7, 21, 11, 14, 23, 28, 16, 35, 30, 33, 5, 2, 31, 13, 29, 10, 4, 24, 18, 25, 15, 20, 19, 26, 12, 3, 9, 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 { "33", "1 -0.18", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 -0.15", "16 -0.15", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.18", "22 -0.15", "23 0.47", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "5 -0.84", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 6 12 cation", "3 6 7 23 cation", "6 13 15 16 21 22 25 rings", "6 14 17 18 19 20 24 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 17 23 rings" } } }, count { heavy-atom 27, 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 1 } } }