PC-Compounds ::= { { id { id cid 70207819 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33 }, aid2 { 12, 13, 23, 28, 9, 10, 12, 12, 13, 17, 20, 21, 22, 18, 19, 18, 24, 53, 14, 15, 34, 11, 16, 13, 19, 35, 36, 37, 38, 39, 40, 18, 41, 25, 42, 43, 44, 23, 45, 46, 26, 47, 48, 27, 49, 50, 51, 52, 29, 30, 33, 54, 55, 56, 57, 58, 59, 60, 31, 32, 31, 61, 32, 62, 63, 64, 65, 66 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -69872, 10, -4 }, { -38279, 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10, -4 }, { 25382, 10, -4 }, { -29333, 10, -4 }, { -1784, 10, -3 }, { -21938, 10, -4 }, { 3132, 10, -4 }, { 8621, 10, -4 }, { -6413, 10, -4 }, { -12147, 10, -4 }, { -853, 10, -3 }, { -25502, 10, -4 }, { -19, 10, -3 }, { -6158, 10, -4 }, { 28222, 10, -4 }, { -24734, 10, -4 }, { -35518, 10, -4 }, { -29479, 10, -4 }, { -29144, 10, -4 }, { -18737, 10, -4 }, { -3597, 10, -4 }, { -19034, 10, -4 }, { 35134, 10, -4 }, { 1249, 10, -4 }, { 32943, 10, -4 }, { -91, 10, -3 }, { -48526, 10, -4 }, { -49581, 10, -4 } }, z { { 188, 10, -4 }, { 5549, 10, -4 }, { 2129, 10, -4 }, { 23, 10, -4 }, { 2784, 10, -4 }, { -1194, 10, -4 }, { 2822, 10, -4 }, { 28, 10, -4 }, { -1923, 10, -4 }, { 931, 10, -4 }, { 2804, 10, -4 }, { 94, 10, -3 }, { 385, 10, -3 }, { 9839, 10, -4 }, { -15091, 10, -4 }, { 13, 10, -4 }, { 3655, 10, -4 }, { 1005, 10, -4 }, { 3681, 10, -4 }, { -2994, 10, -4 }, { 12131, 10, -4 }, { -11498, 10, -4 }, { 4006, 10, -4 }, { 569, 10, -4 }, { -9147, 10, -4 }, { 14378, 10, -4 }, { -25427, 10, -4 }, { 162, 10, -3 }, { -6497, 10, -4 }, { 8162, 10, -4 }, { -5973, 10, -4 }, { 8687, 10, -4 }, { -10049, 10, -4 }, { -2494, 10, -4 }, { 9075, 10, -4 }, { 19329, 10, -4 }, { 10424, 10, -4 }, { -17152, 10, -4 }, { -23423, 10, -4 }, { -15214, 10, -4 }, { -1414, 10, -4 }, { 12123, 10, -4 }, { 5584, 10, -4 }, { 514, 10, -3 }, { -1342, 10, -3 }, { 476, 10, -4 }, { 1375, 10, -3 }, { 19868, 10, -4 }, { -10583, 10, -4 }, { -10741, 10, -4 }, { 14781, 10, -4 }, { -34, 10, -3 }, { -4198, 10, -4 }, { -1821, 10, -3 }, { 11548, 10, -4 }, { 8988, 10, -4 }, { 25017, 10, -4 }, { -26154, 10, -4 }, { -28823, 10, -4 }, { -32616, 10, -4 }, { -12464, 10, -4 }, { 14162, 10, -4 }, { -11502, 10, -4 }, { 15012, 10, -4 }, { -19648, 10, -4 }, { -132, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042F494B00000017" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version 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