PC-Compounds ::= { { id { id cid 60192045 }, 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 }, element { f, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32 }, aid2 { 27, 19, 53, 22, 25, 31, 9, 13, 20, 15, 16, 22, 14, 18, 44, 9, 10, 11, 12, 33, 34, 14, 17, 15, 35, 36, 16, 37, 38, 14, 19, 39, 40, 41, 42, 43, 18, 21, 23, 45, 46, 47, 48, 49, 24, 50, 26, 25, 51, 25, 52, 27, 28, 29, 30, 54, 32, 55, 32, 56, 57, 58, 59, 60 }, order { single, single, single, double, 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, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 19, below 39, parity clockwise, 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 }, conformers { { x { { 32959, 10, -4 }, { -5024, 10, -3 }, { 3942, 10, 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-4 }, { 72672, 10, -4 }, { -61397, 10, -4 }, { -5694, 10, -3 }, { -59301, 10, -4 }, { 69001, 10, -4 } }, y { { 23276, 10, -4 }, { -32929, 10, -4 }, { 354, 10, -4 }, { 44223, 10, -4 }, { -33417, 10, -4 }, { -9339, 10, -4 }, { -4192, 10, -4 }, { -12622, 10, -4 }, { -28303, 10, -4 }, { -579, 10, -3 }, { -9442, 10, -4 }, { -7478, 10, -4 }, { -27563, 10, -4 }, { -12864, 10, -4 }, { -14581, 10, -4 }, { -12228, 10, -4 }, { 7988, 10, -4 }, { 8614, 10, -4 }, { -34607, 10, -4 }, { -32538, 10, -4 }, { 20077, 10, -4 }, { -214, 10, -3 }, { 20596, 10, -4 }, { 32135, 10, -4 }, { 32365, 10, -4 }, { 2958, 10, -4 }, { 15629, 10, -4 }, { -4903, 10, -4 }, { 20439, 10, -4 }, { -93, 10, -4 }, { 438, 10, -2 }, { 12577, 10, -4 }, { -32024, 10, -4 }, { -33411, 10, -4 }, { 1386, 10, -4 }, { -13623, 10, -4 }, { -10196, 10, -4 }, { 3499, 10, -4 }, { -29202, 10, -4 }, { -11687, 10, -4 }, { -25517, 10, -4 }, { -23034, 10, -4 }, { -7506, 10, -4 }, { -6755, 10, -4 }, { -45381, 10, -4 }, { -30659, 10, -4 }, { -38791, 10, -4 }, { -22364, 10, -4 }, { -36397, 10, -4 }, { 2021, 10, -3 }, { 20122, 10, -4 }, { 41378, 10, -4 }, { -37497, 10, -4 }, { -14794, 10, -4 }, { 30304, 10, -4 }, { -6216, 10, -4 }, { 37976, 10, -4 }, { 40319, 10, -4 }, { 54077, 10, -4 }, { 16322, 10, -4 } }, z { { -1499, 10, -4 }, { -3497, 10, -4 }, { -24791, 10, -4 }, { -446, 10, -4 }, { 8121, 10, -4 }, { -92, 10, -2 }, { 5271, 10, -4 }, { -2691, 10, -4 }, { -1608, 10, -4 }, { -296, 10, -4 }, { -17002, 10, -4 }, { 7552, 10, -4 }, { 6245, 10, -4 }, { 3748, 10, -4 }, { -19338, 10, -4 }, { 4675, 10, -4 }, { -1056, 10, -4 }, { 2403, 10, -4 }, { -5309, 10, -4 }, { 21985, 10, -4 }, { -4244, 10, -4 }, { -1318, 10, -3 }, { 2698, 10, -4 }, { -3984, 10, -4 }, { -578, 10, -4 }, { -2755, 10, -4 }, { 2698, 10, -4 }, { 1696, 10, -4 }, { 12602, 10, -4 }, { 116, 10, -2 }, { 3126, 10, -4 }, { 17055, 10, -4 }, { -11428, 10, -4 }, { 78, 10, -4 }, { -18695, 10, -4 }, { -24598, 10, -4 }, { 17795, 10, -4 }, { 7396, 10, -4 }, { 15351, 10, -4 }, { -29366, 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tautomers 1 } } }