PC-Compounds ::= { { id { id cid 60184106 }, 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, 67 }, element { o, o, o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 21, 57, 25, 28, 30, 9, 31, 12, 16, 22, 17, 18, 25, 15, 20, 24, 25, 29, 58, 32, 11, 12, 13, 14, 15, 19, 35, 36, 17, 37, 38, 18, 39, 40, 16, 21, 41, 42, 43, 44, 45, 20, 23, 26, 46, 47, 48, 49, 50, 27, 51, 52, 53, 54, 28, 55, 28, 56, 31, 32, 59, 60, 61, 33, 34, 62, 63, 64, 65, 66, 67 }, order { single, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 5, top 21, bottom 15, below 41, 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, 65, 66, 67 }, conformers { { x { { -54056, 10, -4 }, { 37338, 10, -4 }, { -29466, 10, -4 }, { 62145, 10, -4 }, { -24613, 10, -4 }, { 20633, 10, -4 }, { -39559, 10, -4 }, { 40956, 10, -4 }, { 69181, 10, -4 }, { -8195, 10, -4 }, { -19233, 10, -4 }, { -1475, 10, -3 }, { 2207, 10, -4 }, { -1107, 10, -4 }, { -31837, 10, -4 }, { -36516, 10, -4 }, { 14931, 10, -4 }, { 11607, 10, -4 }, { -19257, 10, -4 }, { -32145, 10, -4 }, { -46486, 10, -4 }, { -27993, 10, -4 }, { -9619, 10, -4 }, { -53188, 10, -4 }, { 33435, 10, -4 }, { -35878, 10, -4 }, { -1321, 10, -3 }, { -26168, 10, -4 }, { 50783, 10, -4 }, { -42903, 10, -4 }, { 51211, 10, -4 }, { 62204, 10, -4 }, { 42614, 10, -4 }, { 66929, 10, -4 }, { -6875, 10, -4 }, { -19479, 10, -4 }, { 5148, 10, -4 }, { -2265, 10, -4 }, { -7977, 10, -4 }, { 1747, 10, -4 }, { -41564, 10, -4 }, { 12972, 10, -4 }, { 2195, 10, -3 }, { 16397, 10, -4 }, { 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-4 }, { 54791, 10, -4 }, { 13064, 10, -4 }, { 637, 10, -4 }, { 20023, 10, -4 }, { -10151, 10, -4 }, { -35491, 10, -4 }, { -29786, 10, -4 }, { -1932, 10, -4 }, { -15506, 10, -4 }, { -13452, 10, -4 }, { -805, 10, -4 }, { -21318, 10, -4 }, { -31309, 10, -4 }, { -18558, 10, -4 }, { -17241, 10, -4 }, { -30398, 10, -4 }, { -17447, 10, -4 }, { -28558, 10, -4 }, { -49589, 10, -4 }, { -48572, 10, -4 }, { -45339, 10, -4 }, { 18291, 10, -4 }, { 11665, 10, -4 }, { -5255, 10, -4 }, { 7611, 10, -4 }, { 3117, 10, -3 }, { 42023, 10, -4 }, { -38894, 10, -4 }, { -165, 10, -2 }, { 65703, 10, -4 }, { 50825, 10, -4 }, { 51726, 10, -4 }, { 17184, 10, -4 }, { 30882, 10, -4 }, { 17682, 10, -4 }, { -19425, 10, -4 }, { -7672, 10, -4 }, { -12049, 10, -4 } }, z { { -11, 10, -4 }, { 21165, 10, -4 }, { 432, 10, -4 }, { -1896, 10, -4 }, { -7359, 10, -4 }, { 7311, 10, -4 }, { -4768, 10, -4 }, { -1744, 10, -4 }, { -10934, 10, -4 }, { 3301, 10, -4 }, { 979, 10, -4 }, { 3479, 10, -4 }, { -8276, 10, -4 }, { 16968, 10, -4 }, { -3201, 10, -4 }, { -5801, 10, -4 }, { -5775, 10, -4 }, { 18541, 10, -4 }, { 1496, 10, -4 }, { -1984, 10, -4 }, { 5067, 10, -4 }, { -9021, 10, -4 }, { 4378, 10, -4 }, { -9634, 10, -4 }, { 9742, 10, -4 }, { -2441, 10, -4 }, { 3948, 10, -4 }, { 625, 10, -4 }, { -3599, 10, -4 }, { -305, 10, -3 }, { 2403, 10, -4 }, { -1179, 10, -3 }, { 12078, 10, -4 }, { -20632, 10, -4 }, { 2547, 10, -4 }, { 13211, 10, -4 }, { -954, 10, -3 }, { -17813, 10, -4 }, { 25252, 10, -4 }, { 181, 10, -2 }, { -15551, 10, -4 }, { -5862, 10, -4 }, { -13897, 10, -4 }, { 28075, 10, -4 }, { 18723, 10, -4 }, { 7678, 10, -4 }, { 14326, 10, -4 }, { -12111, 10, -4 }, { 185, 10, -4 }, { -17003, 10, -4 }, { 6868, 10, -4 }, { -17864, 10, -4 }, { -1333, 10, -3 }, { -1371, 10, -4 }, { -5143, 10, -4 }, { 6247, 10, -4 }, { 6944, 10, -4 }, { -8892, 10, -4 }, { -2721, 10, -4 }, { 4249, 10, -4 }, { -13295, 10, -4 }, { 22308, 10, -4 }, { 11217, 10, -4 }, { 10414, 10, -4 }, { -14979, 10, -4 }, { -25368, 10, -4 }, { -28582, 10, -4 } 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