PC-Compounds ::= { { id { id cid 71760111 }, 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 { 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, 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 } }, 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, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 29, 20, 56, 23, 27, 34, 9, 14, 19, 15, 16, 23, 13, 18, 22, 9, 10, 11, 12, 35, 36, 13, 17, 15, 37, 38, 16, 39, 40, 14, 20, 41, 42, 43, 44, 45, 18, 21, 24, 25, 46, 47, 48, 49, 26, 50, 51, 52, 53, 28, 27, 54, 29, 30, 27, 55, 57, 58, 59, 31, 32, 60, 33, 61, 33, 62, 63, 64, 65, 66 }, 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, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 20, below 41, 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, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -41142, 10, -4 }, { 2222, 10, -4 }, { -20524, 10, -4 }, { 68335, 10, -4 }, { -10986, 10, -4 }, { -1356, 10, -3 }, { 26607, 10, -4 }, { 149, 10, -4 }, { -10301, 10, -4 }, { 13321, 10, -4 }, { -4333, 10, -4 }, { 95, 10, -3 }, { 13578, 10, -4 }, { 1775, 10, -4 }, { -15961, 10, -4 }, { -1091, 10, -4 }, { 26846, 10, -4 }, { 34896, 10, -4 }, { -22348, 10, -4 }, { 2364, 10, -4 }, { 33187, 10, -4 }, { 31456, 10, -4 }, { -22356, 10, -4 }, { 48826, 10, -4 }, { -35379, 10, -4 }, { 47107, 10, -4 }, { 54799, 10, -4 }, { -34805, 10, -4 }, { -44186, 10, -4 }, { -38637, 10, -4 }, { -56253, 10, -4 }, { -50705, 10, -4 }, { -59513, 10, -4 }, { 75662, 10, -4 }, { -7785, 10, -4 }, { -20055, 10, -4 }, { 4109, 10, -4 }, { -7056, 10, -4 }, { -6857, 10, -4 }, { 10415, 10, -4 }, { 2276, 10, -4 }, { -2517, 10, -3 }, { -17765, 10, -4 }, { 702, 10, -3 }, { -1072, 10, -4 }, { -21469, 10, -4 }, { 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11229, 10, -4 }, { 5926, 10, -4 }, { 4115, 10, -4 }, { -2276, 10, -4 }, { -15347, 10, -4 }, { -1922, 10, -4 }, { -19383, 10, -4 }, { -20261, 10, -4 }, { 27939, 10, -4 }, { -15977, 10, -4 }, { -24031, 10, -4 }, { -34641, 10, -4 }, { -41251, 10, -4 }, { 34206, 10, -4 }, { 22766, 10, -4 }, { 41075, 10, -4 }, { 41303, 10, -4 }, { -25624, 10, -4 }, { 36587, 10, -4 }, { 37405, 10, -4 }, { 31531, 10, -4 }, { 16364, 10, -4 }, { -26718, 10, -4 }, { 35628, 10, -4 }, { -42053, 10, -4 }, { -33462, 10, -4 }, { -5113, 10, -3 }, { 29634, 10, -4 }, { 753, 10, -4 }, { 22577, 10, -4 }, { 8139, 10, -4 }, { 338, 10, -3 }, { 10942, 10, -4 }, { 1247, 10, -3 } }, z { { 22223, 10, -4 }, { -18463, 10, -4 }, { 4724, 10, -4 }, { -3143, 10, -4 }, { 3487, 10, -4 }, { -2823, 10, -4 }, { 2855, 10, -4 }, { 3495, 10, -4 }, { 10163, 10, -4 }, { 2742, 10, -4 }, { -10913, 10, -4 }, { 12493, 10, -4 }, { 3336, 10, -4 }, { 4845, 10, -4 }, { -1111, 10, -3 }, { 4807, 10, -4 }, { 1008, 10, -4 }, { 1187, 10, -4 }, { 886, 10, -3 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