PC-Compounds ::= { { id { id cid 72677866 }, 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 }, element { o, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37, 37, 37, 38, 38, 38 }, aid2 { 17, 20, 65, 30, 31, 29, 37, 36, 38, 10, 11, 17, 12, 15, 19, 14, 18, 23, 10, 11, 12, 13, 39, 40, 41, 42, 43, 44, 14, 16, 15, 20, 45, 18, 22, 21, 26, 27, 46, 47, 48, 49, 24, 25, 50, 28, 51, 52, 53, 54, 30, 55, 56, 31, 57, 58, 29, 59, 32, 33, 29, 60, 61, 62, 63, 64, 34, 66, 35, 67, 36, 68, 36, 69, 70, 71, 72, 73, 74, 75 }, order { double, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 14, bottom 20, below 45, parity any, 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 }, conformers { { x { { 38835, 10, -4 }, { -31789, 10, -4 }, { 68908, 10, -4 }, { 23282, 10, -4 }, { -77233, 10, -4 }, { 25116, 10, -4 }, { -1799, 10, -3 }, { -10254, 10, -4 }, { 6997, 10, -4 }, { 12032, 10, -4 }, { 20938, 10, -4 }, { -422, 10, -3 }, { 3324, 10, -4 }, { -9548, 10, -4 }, { -20906, 10, -4 }, { 10848, 10, -4 }, { 37167, 10, -4 }, { 2035, 10, -4 }, { -21321, 10, -4 }, { -24003, 10, -4 }, { 48579, 10, -4 }, { 24105, 10, -4 }, { -22103, 10, -4 }, { 49579, 10, -4 }, { 61678, 10, -4 }, { 5912, 10, -4 }, { -36203, 10, -4 }, { 28093, 10, -4 }, { 19123, 10, -4 }, { 5624, 10, -3 }, { 67674, 10, -4 }, { -44172, 10, -4 }, { -42024, 10, -4 }, { -5796, 10, -3 }, { -55811, 10, -4 }, { -63779, 10, -4 }, { 1363, 10, -3 }, { -84781, 10, -4 }, { 11881, 10, -4 }, { 7959, 10, -4 }, { 21346, 10, -4 }, { 26379, 10, -4 }, { -3224, 10, -4 }, { -2905, 10, -4 }, { -29873, 10, -4 }, { -16484, 10, -4 }, { -1763, 10, -3 }, { -29992, 10, -4 }, { -14964, 10, -4 }, { 46701, 10, -4 }, { 313, 10, -2 }, { -22174, 10, -4 }, { -31087, 10, -4 }, { -21876, 10, -4 }, { 39771, 10, -4 }, { 55723, 10, -4 }, { 68859, 10, -4 }, { 60376, 10, -4 }, { -1413, 10, -4 }, { 38341, 10, -4 }, { 4994, 10, -3 }, { 57954, 10, -4 }, { 77741, 10, -4 }, { 61941, 10, -4 }, { -3373, 10, -3 }, { -39765, 10, -4 }, { -35944, 10, -4 }, { -63551, 10, -4 }, { -60289, 10, -4 }, { 1863, 10, -3 }, { 5337, 10, -4 }, { 10194, 10, -4 }, { -81948, 10, -4 }, { -84165, 10, -4 }, { -95277, 10, -4 } }, y { { -21604, 10, -4 }, { 17837, 10, -4 }, { -37175, 10, -4 }, { 57792, 10, -4 }, { -16899, 10, -4 }, { -14125, 10, -4 }, { -10728, 10, -4 }, { 25693, 10, -4 }, { -6822, 10, -4 }, { -13293, 10, -4 }, { -9606, 10, -4 }, { -14597, 10, -4 }, { 8256, 10, -4 }, { 12247, 10, -4 }, { 3665, 10, -4 }, { 19463, 10, -4 }, { -17974, 10, -4 }, { 30359, 10, -4 }, { -14986, 10, -4 }, { 6108, 10, -4 }, { -17394, 10, -4 }, { 21722, 10, -4 }, { 33989, 10, -4 }, { -30552, 10, -4 }, { -14018, 10, -4 }, { 43334, 10, -4 }, { -15495, 10, -4 }, { 34652, 10, -4 }, { 45284, 10, -4 }, { -41523, 10, -4 }, { -26077, 10, -4 }, { -23678, 10, -4 }, { -7785, 10, -4 }, { -24153, 10, -4 }, { -8259, 10, -4 }, { -16443, 10, -4 }, { 68262, 10, -4 }, { -25478, 10, -4 }, { -6999, 10, -4 }, { -23155, 10, -4 }, { -17573, 10, -4 }, { -894, 10, -4 }, { -12907, 10, -4 }, { -25423, 10, -4 }, { 6443, 10, -4 }, { -8658, 10, -4 }, { -25175, 10, -4 }, { -2087, 10, -4 }, { 7263, 10, -4 }, { -9277, 10, -4 }, { 13613, 10, -4 }, { 39201, 10, -4 }, { 27946, 10, -4 }, { 41212, 10, -4 }, { -3399, 10, -3 }, { -2876, 10, -3 }, { -10685, 10, -4 }, { -5732, 10, -4 }, { 51274, 10, -4 }, { 36328, 10, -4 }, { -44688, 10, -4 }, { -50321, 10, -4 }, { -23557, 10, -4 }, { -29075, 10, -4 }, { 19271, 10, -4 }, { -29778, 10, -4 }, { -135, 10, -3 }, { -30726, 10, -4 }, { -2226, 10, -4 }, { 77485, 10, -4 }, { 6662, 10, -3 }, { 69854, 10, -4 }, { -35976, 10, -4 }, { -22292, 10, -4 }, { -24601, 10, -4 } }, z { { 17464, 10, -4 }, { -27808, 10, -4 }, { 1508, 10, -4 }, { 10143, 10, -4 }, { 12098, 10, -4 }, { 634, 10, -4 }, { -9823, 10, -4 }, { -521, 10, -3 }, { -6355, 10, -4 }, { 6798, 10, -4 }, { -12479, 10, -4 }, { -13715, 10, -4 }, { -4889, 10, -4 }, { -7533, 10, -4 }, { -12056, 10, -4 }, { -628, 10, -4 }, { 583, 10, -3 }, { -99, 10, -3 }, { 376, 10, -3 }, { -26869, 10, -4 }, { -3903, 10, -4 }, { 3607, 10, -4 }, { -5774, 10, -4 }, { -11617, 10, -4 }, { 3214, 10, -4 }, { 2568, 10, -4 }, { 5986, 10, -4 }, { 719, 10, -3 }, { 6658, 10, -4 }, { -3389, 10, -4 }, { 10374, 10, -4 }, { -2022, 10, -4 }, { 16048, 10, -4 }, { 34, 10, -4 }, { 18105, 10, -4 }, { 10097, 10, -4 }, { 939, 10, -3 }, { 3552, 10, -4 }, { 15743, 10, -4 }, { 922, 10, -3 }, { -19975, 10, -4 }, { -16214, 10, -4 }, { -24524, 10, -4 }, { -12455, 10, -4 }, { -6412, 10, -4 }, { 11307, 10, -4 }, { 5559, 10, -4 }, { -31, 10, -1 }, { -32953, 10, -4 }, { -11022, 10, -4 }, { 4137, 10, -4 }, { -15374, 10, -4 }, { -4493, 10, -4 }, { 2429, 10, -4 }, { -15077, 10, -4 }, { -20536, 10, -4 }, { -4393, 10, -4 }, { 1027, 10, -3 }, { 1942, 10, -4 }, { 10413, 10, -4 }, { 5003, 10, -4 }, { -9676, 10, -4 }, { 13877, 10, -4 }, { 192, 10, -2 }, { -37226, 10, -4 }, { -9865, 10, -4 }, { 2235, 10, -3 }, { -6537, 10, -4 }, { 25954, 10, -4 }, { 12528, 10, -4 }, { 16355, 10, -4 }, { -888, 10, -4 }, { 487, 10, -3 }, { -6909, 10, -4 }, { 6546, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F9EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", 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