PC-Compounds ::= { { id { id cid 2724053 }, 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 }, element { 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 23, 24, 13, 25, 26, 20, 27, 52, 5, 6, 7, 8, 9, 10, 11, 14, 15, 16, 28, 17, 29, 18, 30, 19, 31, 16, 17, 18, 19, 21, 32, 22, 33, 34, 35, 36, 37, 21, 22, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 53, 54, 55 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 5531, 10, -3 }, { -31515, 10, -4 }, { -27138, 10, -4 }, { -935, 10, -4 }, { 1385, 10, -3 }, { -8465, 10, -4 }, { -7822, 10, -4 }, { 20662, 10, -4 }, { 20275, 10, -4 }, { -2298, 10, -3 }, { -2153, 10, -4 }, { 41281, 10, -4 }, { -24318, 10, -4 }, { -11099, 10, -4 }, { -10707, 10, -4 }, { 34536, 10, -4 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10, -4 }, { 21713, 10, -4 }, { 21002, 10, -4 }, { -1654, 10, -4 }, { -938, 10, -4 }, { -18807, 10, -4 }, { -33143, 10, -4 }, { 39889, 10, -4 }, { 34068, 10, -4 }, { 33355, 10, -4 }, { -10205, 10, -4 }, { 1688, 10, -4 }, { -4221, 10, -3 }, { -56392, 10, -4 }, { 59608, 10, -4 }, { -12, 10, -4 }, { 132, 10, -3 }, { 1667, 10, -4 }, { -23208, 10, -4 }, { 17268, 10, -4 }, { 16004, 10, -4 }, { -2582, 10, -4 }, { -1057, 10, -4 }, { -17603, 10, -4 }, { -4268, 10, -3 }, { 38813, 10, -4 }, { 37783, 10, -4 }, { -13457, 10, -4 }, { -3526, 10, -4 }, { -19199, 10, -4 }, { 2878, 10, -4 }, { -5173, 10, -4 }, { 11561, 10, -4 }, { -36827, 10, -4 }, { -37351, 10, -4 }, { -52308, 10, -4 }, { -57851, 10, -4 }, { -57306, 10, -4 }, { -64034, 10, -4 }, { 56303, 10, -4 }, { 5397, 10, -3 }, { 62272, 10, -4 }, { 68963, 10, -4 } }, z { { -562, 10, -4 }, { -281, 10, -4 }, { 2421, 10, -4 }, { 515, 10, -4 }, { 228, 10, -4 }, { 314, 10, -4 }, { 102, 10, -3 }, { 12176, 10, -4 }, { -11971, 10, -4 }, { 593, 10, -4 }, { 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