PC-Compounds ::= { { id { id cid 60193763 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { f, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 20, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 32, 32, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40 }, aid2 { 38, 21, 23, 69, 31, 33, 35, 11, 15, 21, 16, 22, 29, 17, 18, 31, 31, 34, 70, 11, 12, 13, 14, 41, 42, 16, 19, 17, 43, 44, 18, 45, 46, 16, 23, 47, 48, 49, 50, 51, 22, 28, 21, 24, 25, 52, 30, 53, 54, 26, 55, 56, 27, 57, 58, 27, 59, 60, 61, 62, 32, 63, 64, 65, 66, 33, 67, 33, 68, 36, 37, 71, 72, 73, 38, 74, 39, 75, 40, 40, 76, 77 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 23, bottom 16, below 47, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { -76652, 10, -4 }, { 50228, 10, -4 }, { 57668, 10, -4 }, { -33122, 10, -4 }, { -985, 10, -4 }, { 31735, 10, -4 }, { 29175, 10, -4 }, { -16678, 10, -4 }, { -39254, 10, -4 }, { 7319, 10, -4 }, { 18611, 10, -4 }, { 13211, 10, -4 }, { -427, 10, -3 }, { 1961, 10, -4 }, { 37706, 10, -4 }, { 26859, 10, -4 }, { -11982, 10, -4 }, { -6125, 10, -4 }, { 7034, 10, -4 }, { 33581, 10, -4 }, { 39309, 10, -4 }, { 17278, 10, -4 }, { 45061, 10, -4 }, { 38203, 10, -4 }, { 38367, 10, -4 }, { 44631, 10, -4 }, { 49605, 10, -4 }, { -6214, 10, -4 }, { 42206, 10, -4 }, { 14922, 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-46224, 10, -4 }, { -33517, 10, -4 }, { -6106, 10, -3 }, { -57001, 10, -4 }, { -43135, 10, -4 }, { -57329, 10, -4 }, { 23027, 10, -4 }, { 39049, 10, -4 }, { 27406, 10, -4 }, { 42352, 10, -4 }, { 55877, 10, -4 }, { 4632, 10, -3 }, { -44, 10, -4 }, { -22947, 10, -4 }, { 80585, 10, -4 }, { 65312, 10, -4 }, { 6741, 10, -3 }, { -10248, 10, -4 }, { -20879, 10, -4 }, { -1414, 10, -3 }, { -5679, 10, -4 } }, z { { 18263, 10, -4 }, { 999, 10, -3 }, { -15715, 10, -4 }, { 15523, 10, -4 }, { 5452, 10, -4 }, { -1864, 10, -4 }, { -1455, 10, -4 }, { -18, 10, -4 }, { -6646, 10, -4 }, { -3398, 10, -4 }, { -8322, 10, -4 }, { -235, 10, -3 }, { -13719, 10, -4 }, { 10495, 10, -4 }, { -3783, 10, -4 }, { -268, 10, -3 }, { -13594, 10, -4 }, { 10112, 10, -4 }, { -185, 10, -4 }, { 5102, 10, -4 }, { 4657, 10, -4 }, { 128, 10, -4 }, { -17152, 10, -4 }, { -6967, 10, -4 }, { 17516, 10, -4 }, { -12, 10, -2 }, { 12469, 10, -4 }, { 1729, 10, -4 }, { -1055, 10, -4 }, { 195, 10, -3 }, { 383, 10, -3 }, { 3575, 10, -4 }, { 3635, 10, -4 }, { -5947, 10, -4 }, { 7218, 10, -4 }, { 605, 10, -3 }, { -17255, 10, -4 }, { 6741, 10, -4 }, { -16564, 10, -4 }, { -4567, 10, -4 }, { -7761, 10, -4 }, { -19038, 10, -4 }, { -23837, 10, -4 }, { -11695, 10, -4 }, { 14541, 10, -4 }, { 17644, 10, -4 }, { 44, 10, -2 }, { -16897, 10, -4 }, { -20747, 10, -4 }, { 20046, 10, -4 }, { 7745, 10, -4 }, { 598, 10, -3 }, { -20255, 10, -4 }, { -25244, 10, -4 }, { -13052, 10, -4 }, { -13526, 10, -4 }, { 21301, 10, -4 }, { 25802, 10, -4 }, { -136, 10, -4 }, { -7552, 10, -4 }, { 11519, 10, -4 }, { 19103, 10, -4 }, { 1895, 10, -4 }, { -10861, 10, -4 }, { 1434, 10, -4 }, { 667, 10, -3 }, { 2084, 10, -4 }, { 4944, 10, -4 }, { -24306, 10, -4 }, { -15866, 10, -4 }, { 8515, 10, -4 }, { 16322, 10, -4 }, { -167, 10, -3 }, { 15058, 10, -4 }, { -26665, 10, -4 }, { -25367, 10, -4 }, { -4026, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, 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