PC-Compounds ::= { { id { id cid 54726496 }, 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 }, element { o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, 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, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 25, 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 }, conformers { { x { { 7143, 10, -4 }, { -8057, 10, -4 }, { 31996, 10, -4 }, { -4018, 10, -4 }, { -27669, 10, -4 }, { 19998, 10, -4 }, { -46401, 10, -4 }, { 40881, 10, -4 }, { -59321, 10, -4 }, { -21381, 10, -4 }, { -52023, 10, -4 }, { -11828, 10, -4 }, { 12333, 10, -4 }, { 2423, 10, -4 }, { -1238, 10, -3 }, { -22649, 10, -4 }, { 27032, 10, -4 }, { 11722, 10, -4 }, { -1884, 10, -4 }, { -26472, 10, -4 }, { 36276, 10, -4 }, { -36303, 10, -4 }, { 21575, 10, -4 }, { -3746, 10, -3 }, { 27406, 10, -4 }, { 33809, 10, -4 }, { 47748, 10, -4 }, { -27991, 10, -4 }, { -26994, 10, -4 }, { 42717, 10, -4 }, { -5068, 10, -3 }, { 56489, 10, -4 }, { 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