PC-Compounds ::= { { id { id cid 56835578 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { s, f, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40 }, aid2 { 3, 6, 15, 38, 18, 68, 24, 10, 12, 16, 19, 24, 25, 26, 27, 28, 31, 11, 14, 41, 13, 16, 13, 42, 43, 17, 18, 44, 45, 20, 21, 22, 23, 19, 46, 47, 48, 24, 49, 50, 51, 52, 53, 54, 55, 56, 57, 29, 30, 27, 58, 59, 28, 60, 61, 62, 63, 64, 65, 32, 66, 33, 67, 69, 70, 71, 34, 35, 34, 72, 73, 36, 37, 38, 74, 39, 75, 40, 40, 76, 77 }, order { double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 6, bottom 15, below -1, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 11, bottom 14, below 41, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 27179, 10, -4 }, { 45988, 10, -4 }, { 19187, 10, -4 }, { 36342, 10, -4 }, { -42787, 10, -4 }, { 18339, 10, -4 }, { -21002, 10, -4 }, { -48509, 10, -4 }, { -62655, 10, -4 }, { 15373, 10, -4 }, { 708, 10, -4 }, { 6859, 10, -4 }, { -4202, 10, -4 }, { 19317, 10, -4 }, { 36713, 10, -4 }, { -79, 10, -2 }, { -17462, 10, -4 }, { 33999, 10, -4 }, { -25416, 10, -4 }, { 44266, 10, -4 }, { 46607, 10, -4 }, { 27164, 10, -4 }, { -3768, 10, -4 }, { -39677, 10, -4 }, { -61045, 10, -4 }, { -46805, 10, -4 }, { -63366, 10, -4 }, { -49535, 10, -4 }, { 5824, 10, -4 }, { -9371, 10, -4 }, { -6526, 10, -3 }, { 9815, 10, -4 }, { -5384, 10, -4 }, { 4211, 10, -4 }, { 19764, 10, -4 }, { 28239, 10, -4 }, { 20899, 10, -4 }, { 37852, 10, -4 }, { 30508, 10, -4 }, { 38986, 10, -4 }, { 20786, 10, -4 }, { 8761, 10, -4 }, { 3418, 10, -4 }, { 16441, 10, -4 }, { 1388, 10, -3 }, { -21278, 10, -4 }, { 36439, 10, -4 }, { 40865, 10, -4 }, { 37761, 10, -4 }, { 50516, 10, -4 }, { 50958, 10, -4 }, { 41433, 10, -4 }, { 53263, 10, -4 }, { 52913, 10, -4 }, { 18914, 10, -4 }, { 23721, 10, -4 }, { 32752, 10, -4 }, { -69109, 10, -4 }, { -60982, 10, -4 }, { -37119, 10, -4 }, { -54223, 10, -4 }, { -55915, 10, -4 }, { -73253, 10, -4 }, { -49201, 10, -4 }, { -41561, 10, -4 }, { 10183, 10, -4 }, { -16841, 10, -4 }, { 45709, 10, -4 }, { -65148, 10, -4 }, { -57883, 10, -4 }, { -75218, 10, -4 }, { -9797, 10, -4 }, { 6776, 10, -4 }, { 2793, 10, -3 }, { 14321, 10, -4 }, { 31349, 10, -4 }, { 46458, 10, -4 } }, y { { 38514, 10, -4 }, { -61455, 10, -4 }, { 48843, 10, -4 }, { -3505, 10, -4 }, { 23694, 10, -4 }, { 29593, 10, -4 }, { 4071, 10, -4 }, { 8371, 10, -4 }, { -14155, 10, -4 }, { 1522, 10, -3 }, { 13929, 10, -4 }, { 35737, 10, -4 }, { 25786, 10, -4 }, { 1136, 10, -3 }, { 46896, 10, -4 }, { 3326, 10, -4 }, { 27034, 10, -4 }, { 7655, 10, -4 }, { 15863, 10, -4 }, { 36288, 10, -4 }, { 56437, 10, -4 }, { 54693, 10, -4 }, { -9617, 10, -4 }, { 16263, 10, -4 }, { 3932, 10, -4 }, { 4537, 10, -4 }, { -10986, 10, -4 }, { -10385, 10, -4 }, { -16949, 10, -4 }, { -14804, 10, -4 }, { -28368, 10, -4 }, { -29467, 10, -4 }, { -27322, 10, -4 }, { -34653, 10, -4 }, { -37078, 10, -4 }, { -45777, 10, -4 }, { -35697, 10, -4 }, { -53096, 10, -4 }, { -43017, 10, -4 }, { -51715, 10, -4 }, { 9413, 10, -4 }, { 36822, 10, -4 }, { 45111, 10, -4 }, { 18734, 10, -4 }, { 2407, 10, -4 }, { 36284, 10, -4 }, { 4679, 10, -4 }, { 15604, 10, -4 }, { 29666, 10, -4 }, { 29993, 10, -4 }, { 41105, 10, -4 }, { 64191, 10, -4 }, { 51104, 10, -4 }, { 61494, 10, -4 }, { 59597, 10, -4 }, { 49042, 10, -4 }, { 62945, 10, -4 }, { 9856, 10, -4 }, { 6051, 10, -4 }, { 7465, 10, -4 }, { 10359, 10, -4 }, { -16786, 10, -4 }, { -13613, 10, -4 }, { -12522, 10, -4 }, { -16234, 10, -4 }, { -12616, 10, -4 }, { -9225, 10, -4 }, { -5924, 10, -4 }, { -30643, 10, -4 }, { -34777, 10, -4 }, { -31079, 10, -4 }, { -31381, 10, -4 }, { -44478, 10, -4 }, { -4696, 10, -3 }, { -29295, 10, -4 }, { -42002, 10, -4 }, { -57427, 10, -4 } }, z { { -10513, 10, -4 }, { -2461, 10, -4 }, { -17859, 10, -4 }, { -8477, 10, -4 }, { 20566, 10, -4 }, { 439, 10, -4 }, { 2612, 10, -4 }, { 3864, 10, -4 }, { -676, 10, -3 }, { -1806, 10, -4 }, { 937, 10, -4 }, { 7432, 10, -4 }, { 6266, 10, -4 }, { -1607, 10, -3 }, { 2381, 10, -4 }, { -689, 10, -4 }, { 9851, 10, -4 }, { -16954, 10, -4 }, { 7768, 10, -4 }, { 10449, 10, -4 }, { -4377, 10, -4 }, { 11472, 10, -4 }, { -5531, 10, -4 }, { 11269, 10, -4 }, { 9917, 10, -4 }, { -10195, 10, -4 }, { 7579, 10, -4 }, { -1221, 10, -3 }, { 1455, 10, -4 }, { -17205, 10, -4 }, { -9012, 10, -4 }, { -3232, 10, -4 }, { -21891, 10, -4 }, { -14907, 10, -4 }, { 4007, 10, -4 }, { -2851, 10, -4 }, { 17842, 10, -4 }, { 4122, 10, -4 }, { 24816, 10, -4 }, { 17956, 10, -4 }, { 575, 10, -3 }, { 18135, 10, -4 }, { 296, 10, -3 }, { -23656, 10, -4 }, { -19181, 10, -4 }, { 14001, 10, -4 }, { -27206, 10, -4 }, { -14039, 10, -4 }, { 16257, 10, -4 }, { 4006, 10, -4 }, { 17683, 10, -4 }, { -10148, 10, -4 }, { -11268, 10, -4 }, { 3024, 10, -4 }, { 6233, 10, -4 }, { 20133, 10, -4 }, { 16128, 10, -4 }, { 5426, 10, -4 }, { 20665, 10, -4 }, { -14277, 10, -4 }, { -15825, 10, -4 }, { 13187, 10, -4 }, { 11525, 10, -4 }, { -2296, 10, -3 }, { -7438, 10, -4 }, { 10426, 10, -4 }, { -22802, 10, -4 }, { -945, 10, -3 }, { -1973, 10, -3 }, { -4048, 10, -4 }, { -5333, 10, -4 }, { -30947, 10, -4 }, { -18772, 10, -4 }, { -13647, 10, -4 }, { 23655, 10, -4 }, { 35597, 10, -4 }, { 23386, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version 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