PC-Compounds ::= { { id { id cid 71758836 }, 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 { 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 30, 16, 22, 60, 29, 35, 9, 10, 16, 11, 14, 21, 13, 18, 25, 9, 10, 11, 12, 36, 37, 38, 39, 40, 41, 13, 15, 14, 22, 42, 18, 24, 17, 19, 20, 43, 26, 23, 44, 45, 23, 46, 47, 27, 48, 49, 50, 51, 52, 53, 28, 54, 55, 56, 57, 29, 58, 30, 31, 29, 59, 32, 33, 61, 34, 62, 34, 63, 64, 65, 66, 67 }, order { single, double, single, single, single, single, single, single, single, 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, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 22, bottom 13, below 42, 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 { { -35592, 10, -4 }, { 36438, 10, -4 }, { -3608, 10, -3 }, { 26945, 10, -4 }, { 2401, 10, -3 }, { -18415, 10, -4 }, { -8282, 10, -4 }, { 6673, 10, -4 }, { 10854, 10, -4 }, { 20558, 10, -4 }, { -4839, 10, -4 }, { 4023, 10, -4 }, { -8453, 10, -4 }, { -20243, 10, -4 }, { 12185, 10, -4 }, { 35674, 10, -4 }, { 47565, 10, -4 }, { 4171, 10, -4 }, { 60483, 10, -4 }, { 47262, 10, -4 }, { -2244, 10, -3 }, { -22712, 10, -4 }, { 62473, 10, -4 }, { 25439, 10, -4 }, { -19502, 10, -4 }, { 8837, 10, -4 }, { -37381, 10, -4 }, { 30214, 10, -4 }, { 22027, 10, -4 }, { -43211, 10, -4 }, { -45394, 10, -4 }, { -57055, 10, -4 }, { -59239, 10, -4 }, { -6507, 10, -3 }, { 18076, 10, -4 }, { 10906, 10, -4 }, { 6017, 10, -4 }, { 20576, 10, -4 }, { 26841, 10, -4 }, { -434, 10, -3 }, { -3314, 10, -4 }, { -29176, 10, -4 }, { 49863, 10, -4 }, { 68328, 10, -4 }, 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10, -4 }, { 851, 10, -4 }, { -9759, 10, -4 }, { -181, 10, -4 }, { 2481, 10, -4 }, { -5564, 10, -4 }, { 10466, 10, -4 }, { -5398, 10, -4 }, { 27052, 10, -4 }, { 8485, 10, -4 }, { -3634, 10, -4 }, { 8419, 10, -4 }, { -6, 10, -3 }, { -7121, 10, -4 }, { -6207, 10, -4 }, { -4429, 10, -4 }, { -13229, 10, -4 }, { -26, 10, -2 }, { -14815, 10, -4 }, { -4186, 10, -4 }, { -10294, 10, -4 }, { -495, 10, -3 }, { -17811, 10, -4 }, { -12625, 10, -4 }, { 16479, 10, -4 }, { 13964, 10, -4 }, { 9078, 10, -4 }, { 2227, 10, -3 }, { 7049, 10, -4 }, { 4318, 10, -4 }, { -8891, 10, -4 }, { -13333, 10, -4 }, { 7473, 10, -4 }, { 20514, 10, -4 }, { -8237, 10, -4 }, { -12589, 10, -4 }, { 30459, 10, -4 }, { 33102, 10, -4 }, { 8806, 10, -4 }, { 15184, 10, -4 }, { -5129, 10, -4 }, { -998, 10, -4 }, { 1107, 10, -3 }, { 16426, 10, -4 }, { 146, 10, -3 }, { -9633, 10, -4 }, { 39163, 10, -4 }, { 2177, 10, -4 }, { -19569, 10, -4 }, { -664, 10, -4 }, { -11527, 10, -4 }, { -11744, 10, -4 }, { 554, 10, -3 }, { -7429, 10, -4 } 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release "2019.06.18" }, value slist { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "4 17 19 20 23 rings", "4 5 8 9 10 rings", "5 7 12 13 15 18 rings", "6 15 18 24 26 28 29 rings", "6 27 30 31 32 33 34 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }