PC-Compounds ::= { { id { id cid 68453102 }, 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 }, element { f, f, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 22, 27, 11, 36, 15, 20, 14, 10, 12, 14, 12, 19, 18, 19, 19, 21, 37, 11, 28, 29, 17, 30, 13, 16, 18, 15, 16, 31, 32, 33, 34, 35, 22, 23, 24, 38, 39, 25, 26, 40, 41, 42, 43, 27, 44, 27, 45 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 10, bottom 17, below 30, parity any, 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 }, conformers { { x { { 43777, 10, -4 }, { 61475, 10, -4 }, { -3825, 10, -3 }, { 2382, 10, -3 }, { 5157, 10, -4 }, { -12242, 10, -4 }, { -29597, 10, -4 }, { -24697, 10, -4 }, { -46427, 10, -4 }, { -22284, 10, -4 }, { -25561, 10, -4 }, { -16603, 10, -4 }, { -7249, 10, -4 }, { 999, 10, -4 }, { 1065, 10, -3 }, { 6632, 10, -4 }, { -1511, 10, -3 }, { -11882, 10, -4 }, { -329, 10, -2 }, { 33181, 10, -4 }, { -56298, 10, -4 }, { 43245, 10, -4 }, { 32676, 10, -4 }, { -69838, 10, -4 }, { 52801, 10, -4 }, { 42231, 10, -4 }, { 52294, 10, -4 }, { -18796, 10, -4 }, { -31274, 10, -4 }, { -26369, 10, -4 }, { 13502, 10, -4 }, { -14454, 10, -4 }, { -17877, 10, -4 }, { -5219, 10, -4 }, { -5272, 10, -4 }, { -40234, 10, -4 }, { -48904, 10, -4 }, { -53616, 10, -4 }, { -57021, 10, -4 }, { 24963, 10, -4 }, { -72954, 10, -4 }, { -69578, 10, -4 }, { -77436, 10, -4 }, { 60634, 10, -4 }, { 41853, 10, -4 } }, y { { -13499, 10, -4 }, { -6764, 10, -4 }, { 32205, 10, -4 }, { 4794, 10, -4 }, { 24898, 10, -4 }, { 10772, 10, -4 }, { -4645, 10, -4 }, { -27981, 10, -4 }, { -19727, 10, -4 }, { 21362, 10, -4 }, { 25696, 10, -4 }, { -2414, 10, -4 }, { -12663, 10, -4 }, { 13686, 10, -4 }, { 2273, 10, -4 }, { -10098, 10, -4 }, { 35397, 10, -4 }, { -25298, 10, -4 }, { -17347, 10, -4 }, { 1917, 10, -4 }, { -9391, 10, -4 }, { -7362, 10, -4 }, { 8264, 10, -4 }, { -15156, 10, -4 }, { -10296, 10, -4 }, { 5328, 10, -4 }, { -3952, 10, -4 }, { 29946, 10, -4 }, { 17831, 10, -4 }, { 1715, 10, -3 }, { -18497, 10, -4 }, { 44353, 10, -4 }, { 38837, 10, -4 }, { 30767, 10, -4 }, { -3391, 10, -3 }, { 34827, 10, -4 }, { -29282, 10, -4 }, { -1657, 10, -4 }, { -463, 10, -3 }, { 15591, 10, -4 }, { -2279, 10, -3 }, { -19822, 10, -4 }, { -728, 10, -3 }, { -17521, 10, -4 }, { 10281, 10, -4 } }, z { { -19246, 10, -4 }, { 24136, 10, -4 }, { 6714, 10, -4 }, { -14181, 10, -4 }, { -13976, 10, -4 }, { -7678, 10, -4 }, { -1191, 10, -4 }, { 2086, 10, -4 }, { 5118, 10, -4 }, { -7502, 10, -4 }, { 6746, 10, -4 }, { -4329, 10, -4 }, { -4401, 10, -4 }, { -1102, 10, -3 }, { -10938, 10, -4 }, { -7791, 10, -4 }, { 12081, 10, -4 }, { -1097, 10, -4 }, { 1843, 10, -4 }, { -4663, 10, -4 }, { 528, 10, -3 }, { -7346, 10, -4 }, { 775, 10, -3 }, { 895, 10, -3 }, { 2383, 10, -4 }, { 17479, 10, -4 }, { 14795, 10, -4 }, { -13376, 10, -4 }, { -12721, 10, -4 }, { 1354, 10, -3 }, { -7793, 10, -4 }, { 5805, 10, -4 }, { 22108, 10, -4 }, { 12683, 10, -4 }, { -894, 10, -4 }, { 15866, 10, -4 }, { 7419, 10, -4 }, { 12572, 10, -4 }, { -4568, 10, -4 }, { 9971, 10, -4 }, { 1739, 10, -4 }, { 18857, 10, -4 }, { 9084, 10, -4 }, { 294, 10, -4 }, { 27136, 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 "041482EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 734721, 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 { 45706, 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 { "10319926 262 18270393881332207282", "11456790 92 18262254317559252731", "11646440 116 18341064003449311059", "12236239 1 17167858656292374326", "12403259 415 17775288240355789886", "12422481 6 18269298819152965113", "12633257 1 17845366820737878186", "12788726 201 18264506120280553385", "13004483 165 18336547226255582245", "13140716 1 18122065566082102767", "13583140 156 17417807293313458700", "13862211 1 18261672675175370463", "14178342 30 18338241448961762437", "14705955 166 18060134323516595496", "15042514 8 18261109625783119100", "15131766 46 15338258190837662410", "15188451 53 18260822700519133993", "15295992 7 17631720574753396368", "16728300 4 17604971659783318387", "17349148 13 18259989292412452415", "1813 80 17022903432970057070", "20642791 105 18334574612686738293", "21033648 29 17703778203293149746", "22122407 14 15984550038638478402", "22182313 1 18269564853390327335", "23557571 272 18271258143914095302", "23559900 14 18269006434706193094", "23845131 108 17693668013403649705", "244849 19 17273711861791921612", "25147074 1 17968957360796886452", "3004659 81 18041852816653978350", "3472631 163 12175618525350440922", "3886686 26 17686608052940438554", "392239 28 18202571653176262441", "465052 167 17313388966993431915", "469060 322 18339941346005445833", "5104073 3 18338221697187701944", "58807428 26 18118402847873035330", "6004065 56 18057880441524966367", "602551 16 18335697214089774290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50357, 10, -2 }, { 1305, 10, -2 }, { 332, 10, -2 }, { 155, 10, -2 }, { 58, 10, -2 }, { 247, 10, -2 }, { 29, 10, -2 }, { -686, 10, -2 }, { 701, 10, -2 }, { -469, 10, -2 }, { 53, 10, -2 }, { 222, 10, -2 }, { 26, 10, -2 }, { 34, 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 { 108322, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2771, 10, -1 } } } } }, 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, 53, 104, 43, 139, 100, 82, 107, 138, 33, 78, 90, 70, 116, 113, 112, 46, 65, 80, 132, 3, 71, 92, 47, 41, 42, 40, 87, 111, 60, 98, 57, 5, 66, 72, 37, 127, 81, 108, 18, 93, 129, 123, 83, 122, 10, 94, 74, 131, 96, 23, 35, 8, 45, 114, 32, 141, 44, 79, 62, 105, 48, 103, 69, 85, 49, 86, 26, 12, 102, 136, 117, 68, 97, 56, 143, 27, 58, 142, 128, 76, 95, 34, 29, 39, 137, 31, 17, 126, 51, 75, 101, 13, 28, 55, 59, 125, 54, 135, 67, 89, 106, 110, 118, 63, 140, 38, 6, 4, 21, 144, 77, 130, 115, 91, 50, 109, 36, 121, 22, 9, 120, 84, 30, 64, 99, 124, 61, 73, 134, 7, 133, 16, 14, 11, 88, 119, 2, 52, 24, 20, 15, 19, 25 } } } } }, 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 -0.19", "10 0.3", "11 0.28", "12 0.43", "13 0.03", "14 0.62", "15 0.09", "16 -0.18", "18 0.16", "19 0.72", "2 -0.19", "20 0.08", "21 0.37", "22 0.19", "23 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "3 -0.68", "31 0.15", "35 0.15", "36 0.4", "37 0.4", "4 -0.16", "40 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.48", "7 -0.62", "8 -0.62", "9 -0.87" } }, { 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 { 6, 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 { "9", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 9 donor", "4 7 8 9 19 cation", "6 20 22 23 25 26 27 rings", "6 6 12 13 14 15 16 rings", "6 7 8 12 13 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }