PC-Compounds ::= { { id { id cid 60194012 }, 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 }, element { o, o, 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, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 23, 61, 28, 29, 11, 12, 15, 10, 14, 44, 13, 20, 25, 7, 8, 9, 10, 11, 30, 31, 12, 32, 33, 13, 17, 34, 35, 36, 37, 38, 39, 14, 23, 40, 16, 42, 43, 18, 19, 41, 20, 24, 21, 45, 46, 22, 47, 48, 26, 22, 49, 50, 51, 52, 53, 54, 27, 55, 56, 57, 58, 28, 59, 28, 60, 62, 63, 64 }, order { 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, 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, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 23, bottom 13, below 40, 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 }, conformers { { x { { -29595, 10, -4 }, { -41298, 10, -4 }, { 29845, 10, -4 }, { -10808, 10, -4 }, { -35467, 10, -4 }, { 919, 10, -4 }, { 9822, 10, -4 }, { 7546, 10, -4 }, { -13135, 10, -4 }, { -268, 10, -4 }, { 24561, 10, -4 }, { 22453, 10, -4 }, { -24269, 10, -4 }, { -24345, 10, -4 }, { 44107, 10, -4 }, { 52461, 10, -4 }, { -17921, 10, -4 }, { 67455, 10, -4 }, { 51319, 10, -4 }, { -31907, 10, -4 }, { 73829, 10, -4 }, { 63396, 10, -4 }, { -29729, 10, -4 }, { -11866, 10, -4 }, { -49174, 10, -4 }, { -4002, 10, -3 }, { -19857, 10, -4 }, { -33731, 10, -4 }, { -34322, 10, -4 }, { 6109, 10, -4 }, { 9327, 10, -4 }, { 6567, 10, -4 }, { 2337, 10, -4 }, { 9166, 10, -4 }, { -2121, 10, -4 }, { 25768, 10, -4 }, { 29937, 10, -4 }, { 26345, 10, -4 }, { 23824, 10, -4 }, { -30708, 10, -4 }, { 49783, 10, -4 }, { 47267, 10, -4 }, { 46234, 10, -4 }, { -9027, 10, -4 }, { 70638, 10, -4 }, { 70372, 10, -4 }, { 51988, 10, -4 }, { 4194, 10, -3 }, { 83148, 10, -4 }, { 76252, 10, -4 }, { 60647, 10, -4 }, { 67205, 10, -4 }, { -40032, 10, -4 }, { -23709, 10, -4 }, { -1063, 10, -4 }, { -54668, 10, -4 }, { -49573, 10, -4 }, { -5358, 10, -3 }, { -50849, 10, -4 }, { -14475, 10, -4 }, { -33054, 10, -4 }, { -41871, 10, -4 }, { -28299, 10, -4 }, { -28425, 10, -4 } }, y { { 49242, 10, -4 }, { -42652, 10, -4 }, { 5415, 10, -4 }, { 33268, 10, -4 }, { 5804, 10, -4 }, { 11329, 10, -4 }, { 5406, 10, -4 }, { 8351, 10, -4 }, { 5461, 10, -4 }, { 26884, 10, -4 }, { 9361, 10, -4 }, { 11875, 10, -4 }, { 13593, 10, -4 }, { 28456, 10, -4 }, { 8531, 10, -4 }, { -1721, 10, -4 }, { -805, 10, -3 }, { 95, 10, -3 }, { -15784, 10, -4 }, { -7461, 10, -4 }, { -12358, 10, -4 }, { -23119, 10, -4 }, { 35252, 10, -4 }, { -20804, 10, -4 }, { 10336, 10, -4 }, { -1887, 10, -3 }, { -32298, 10, -4 }, { -31323, 10, -4 }, { -55074, 10, -4 }, { 8495, 10, -4 }, { -5531, 10, -4 }, { -2355, 10, -4 }, { 13563, 10, -4 }, { 3192, 10, -3 }, { 2898, 10, -3 }, { 20132, 10, -4 }, { 4285, 10, -4 }, { 8387, 10, -4 }, { 22754, 10, -4 }, { 314, 10, -2 }, { -1993, 10, -4 }, { 8407, 10, -4 }, { 18662, 10, -4 }, { 31323, 10, -4 }, { 909, 10, -3 }, { 3588, 10, -4 }, { -15597, 10, -4 }, { -2073, 10, -3 }, { -14047, 10, -4 }, { -12469, 10, -4 }, { -28339, 10, -4 }, { -30624, 10, -4 }, { 32258, 10, -4 }, { 32933, 10, -4 }, { -21889, 10, -4 }, { 361, 10, -3 }, { 2036, 10, -3 }, { 10297, 10, -4 }, { -18165, 10, -4 }, { -41716, 10, -4 }, { 53383, 10, -4 }, { -63, 10, -1 }, { -56768, 10, -4 }, { -55944, 10, -4 } }, z { { -7777, 10, -4 }, { -784, 10, -4 }, { 3795, 10, -4 }, { 6228, 10, -4 }, { 1197, 10, -4 }, { 518, 10, -4 }, { -10684, 10, -4 }, { 14229, 10, -4 }, { 353, 10, -4 }, { -185, 10, -3 }, { -9318, 10, -4 }, { 14705, 10, -4 }, { 1407, 10, -4 }, { 2758, 10, -4 }, { 4723, 10, -4 }, { -274, 10, -3 }, { 52, 10, -4 }, { -1865, 10, -4 }, { 3057, 10, -4 }, { 415, 10, -4 }, { -574, 10, -3 }, { -2683, 10, -4 }, { -9851, 10, -4 }, { -304, 10, -4 }, { 2315, 10, -4 }, { 158, 10, -4 }, { -55, 10, -3 }, { -365, 10, -4 }, { -1399, 10, -4 }, { -20543, 10, -4 }, { -10662, 10, -4 }, { 16516, 10, -4 }, { 22352, 10, -4 }, { 473, 10, -4 }, { -12461, 10, -4 }, { -11017, 10, -4 }, { -17394, 10, -4 }, { 24355, 10, -4 }, { 14501, 10, -4 }, { 11197, 10, -4 }, { -13376, 10, -4 }, { 15246, 10, -4 }, { 1062, 10, -4 }, { 1608, 10, -3 }, { -8452, 10, -4 }, { 8376, 10, -4 }, { 14006, 10, -4 }, { 341, 10, -4 }, { -25, 10, -3 }, { -16429, 10, -4 }, { -11922, 10, -4 }, { 4316, 10, -4 }, { -11988, 10, -4 }, { -18705, 10, -4 }, { -3, 10, -2 }, { 8954, 10, -4 }, { 6597, 10, -4 }, { -7686, 10, -4 }, { 342, 10, -4 }, { -864, 10, -4 }, { -15867, 10, -4 }, { -1706, 10, -4 }, { 7592, 10, -4 }, { -1059, 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 "03967CDC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye 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bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }