PC-Compounds ::= { { id { id cid 67685953 }, 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 { o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 24, 25, 9, 11, 39, 10, 11, 14, 24, 47, 19, 25, 48, 23, 36, 37, 33, 38, 63, 10, 13, 15, 12, 17, 18, 14, 40, 16, 16, 41, 42, 20, 43, 21, 44, 20, 21, 45, 46, 25, 27, 28, 29, 30, 26, 31, 32, 29, 49, 30, 50, 51, 52, 34, 53, 35, 54, 34, 35, 55, 56, 57, 58, 59, 60, 61, 62, 64, 65, 66 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x 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-4 }, { -25947, 10, -4 }, { -6332, 10, -4 }, { -6863, 10, -4 }, { 42404, 10, -4 }, { 33386, 10, -4 }, { -8852, 10, -4 }, { 30073, 10, -4 }, { -13351, 10, -4 }, { 25606, 10, -4 }, { 15127, 10, -4 }, { 10782, 10, -4 }, { 1369, 10, -3 }, { -29532, 10, -4 }, { 14002, 10, -4 }, { -29392, 10, -4 }, { -27648, 10, -4 }, { 12397, 10, -4 }, { -31043, 10, -4 }, { 9006, 10, -4 }, { 3546, 10, -4 }, { 10484, 10, -4 }, { 11407, 10, -4 }, { -18091, 10, -4 }, { -25299, 10, -4 }, { -26317, 10, -4 }, { -4945, 10, -4 }, { -32529, 10, -4 }, { -24736, 10, -4 }, { -30835, 10, -4 } }, z { { -2212, 10, -4 }, { 8684, 10, -4 }, { -276, 10, -4 }, { 2105, 10, -4 }, { 33, 10, -3 }, { -467, 10, -4 }, { -3477, 10, -4 }, { -751, 10, -4 }, { 381, 10, -4 }, { 1866, 10, -4 }, { 8, 10, -2 }, { 473, 10, -4 }, { -178, 10, -4 }, { 832, 10, -4 }, { 2865, 10, -4 }, { 2327, 10, -4 }, { 5214, 10, -4 }, { -4576, 10, -4 }, { -149, 10, -4 }, { 4902, 10, -4 }, { -4888, 10, -4 }, { 1899, 10, -4 }, { -1669, 10, -4 }, { -1113, 10, -4 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atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 35 } } }