PC-Compounds ::= { { id { id cid 71434078 }, 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, 78 }, element { o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 32, 32, 33, 33, 35, 36, 36, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 12, 26, 15, 55, 23, 34, 27, 36, 25, 30, 34, 35, 24, 66, 67, 29, 35, 68, 34, 77, 78, 13, 15, 40, 14, 41, 42, 17, 18, 43, 16, 44, 19, 20, 45, 21, 46, 47, 48, 49, 50, 22, 51, 52, 53, 54, 24, 25, 23, 28, 27, 56, 30, 29, 58, 59, 60, 32, 57, 61, 62, 63, 31, 31, 64, 33, 65, 38, 69, 37, 70, 71, 72, 38, 39, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, double, double, double, 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 15, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 17, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 16, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 20, bottom 19, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 22, bottom 27, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 32, bottom 23, below 57, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 16, lbottom 51, right 22, rtop 23, rbottom 28, parity any, type planar }, planar { left 32, ltop 27, lbottom 65, right 33, rtop 38, rbottom 69, parity any, type planar }, planar { left 37, ltop 35, lbottom 39, right 38, rtop 33, rbottom 73, parity any, type planar } }, 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, 78 }, conformers { { x { { -32322, 10, -4 }, { -11983, 10, -4 }, { 38874, 10, -4 }, { 22125, 10, -4 }, { -24163, 10, -4 }, { -20356, 10, -4 }, { 46963, 10, -4 }, { 16018, 10, -4 }, { -4105, 10, -3 }, { -949, 10, -4 }, { 55479, 10, -4 }, { -27319, 10, -4 }, { -2901, 10, -3 }, { -42236, 10, -4 }, { -12577, 10, -4 }, { -2784, 10, -4 }, { -43909, 10, -4 }, { -54421, 10, -4 }, { 10836, 10, -4 }, { -1401, 10, -4 }, { -3283, 10, -3 }, { 16801, 10, -4 }, { 29632, 10, -4 }, { -32159, 10, -4 }, { -22716, 10, -4 }, { -35323, 10, -4 }, { 2664, 10, -3 }, { 10882, 10, -4 }, { -10686, 10, -4 }, { -20915, 10, -4 }, { -10086, 10, -4 }, { 38587, 10, -4 }, { 40558, 10, -4 }, { 4706, 10, -3 }, { 11417, 10, -4 }, { 33032, 10, -4 }, { 19397, 10, -4 }, { 32154, 10, -4 }, { 12739, 10, -4 }, { -33193, 10, -4 }, { -20745, 10, -4 }, { -28228, 10, -4 }, { -42131, 10, -4 }, { -925, 10, -3 }, { -6455, 10, -4 }, { -53476, 10, -4 }, { -45114, 10, -4 }, { -55754, 10, -4 }, { -63558, 10, -4 }, { -53444, 10, -4 }, { 15663, 10, -4 }, { 2192, 10, -4 }, { -10912, 10, -4 }, { 5763, 10, -4 }, { -17318, 10, -4 }, { 34054, 10, -4 }, { 18474, 10, -4 }, { -42545, 10, -4 }, { -26522, 10, -4 }, { -39953, 10, -4 }, { 18589, 10, -4 }, { 374, 10, -3 }, { 5846, 10, -4 }, { -1691, 10, -4 }, { 47509, 10, -4 }, { -49014, 10, -4 }, { -39631, 10, -4 }, { -3184, 10, -4 }, { 50373, 10, -4 }, { 41087, 10, -4 }, { 3689, 10, -3 }, { 28844, 10, -4 }, { 37549, 10, -4 }, { 5843, 10, -4 }, { 20032, 10, -4 }, { 7135, 10, -4 }, { 62259, 10, -4 }, { 55175, 10, -4 } }, y { { 36166, 10, -4 }, { 26351, 10, -4 }, { 12608, 10, -4 }, { -10557, 10, -4 }, { -935, 10, -3 }, { -39442, 10, -4 }, { 31096, 10, -4 }, { -37334, 10, -4 }, { -21931, 10, -4 }, { -22705, 10, -4 }, { 24681, 10, -4 }, { 22826, 10, -4 }, { 16929, 10, -4 }, { 9366, 10, -4 }, { 22551, 10, -4 }, { 31317, 10, -4 }, { -3815, 10, -4 }, { 18373, 10, -4 }, { 2462, 10, -3 }, { 45739, 10, -4 }, { -13977, 10, -4 }, { 1809, 10, -3 }, { 10267, 10, -4 }, { -21876, 10, -4 }, { -15224, 10, -4 }, { 40559, 10, -4 }, { -4776, 10, -4 }, { 17632, 10, -4 }, { -23698, 10, -4 }, { -31551, 10, -4 }, { -3134, 10, -3 }, { -12809, 10, -4 }, { -19401, 10, -4 }, { 23459, 10, -4 }, { -29015, 10, -4 }, { -14267, 10, -4 }, { -24313, 10, -4 }, { -20249, 10, -4 }, { -25, 10, -1 }, { 16798, 10, -4 }, { 10063, 10, -4 }, { 25035, 10, -4 }, { 682, 10, -3 }, { 12101, 10, -4 }, { 31778, 10, -4 }, { -8436, 10, -4 }, { -1622, 10, -4 }, { 2084, 10, -3 }, { 13393, 10, -4 }, { 27725, 10, -4 }, { 2439, 10, -3 }, { 46273, 10, -4 }, { 51089, 10, -4 }, { 51238, 10, -4 }, { 19971, 10, -4 }, { 1359, 10, -3 }, { -5679, 10, -4 }, { 48738, 10, -4 }, { 44742, 10, -4 }, { 32772, 10, -4 }, { 16153, 10, -4 }, { 9377, 10, -4 }, { 26959, 10, -4 }, { -37817, 10, -4 }, { -12538, 10, -4 }, { -15694, 10, -4 }, { -28241, 10, -4 }, { -16074, 10, -4 }, { -23907, 10, -4 }, { -703, 10, -3 }, { -24161, 10, -4 }, { -15597, 10, -4 }, { -17571, 10, -4 }, { -16615, 10, -4 }, { -24681, 10, -4 }, { -34352, 10, -4 }, { 32203, 10, -4 }, { 18093, 10, -4 } }, z { { 6699, 10, -4 }, { 25068, 10, -4 }, { -14969, 10, -4 }, { -14866, 10, -4 }, { 17163, 10, -4 }, { -26203, 10, -4 }, { -3889, 10, -4 }, { 6784, 10, -4 }, { -25741, 10, -4 }, { 13899, 10, -4 }, { -2426, 10, -3 }, { 6682, 10, -4 }, { -7454, 10, -4 }, { -10224, 10, -4 }, { 113, 10, -2 }, { 3005, 10, -4 }, { -2265, 10, -4 }, { -7989, 10, -4 }, { 3192, 10, -4 }, { 7934, 10, -4 }, { -446, 10, -3 }, { -7003, 10, -4 }, { -4375, 10, -4 }, { -15346, 10, -4 }, { 6461, 10, -4 }, { 19863, 10, -4 }, { -2626, 10, -4 }, { -20842, 10, -4 }, { 4145, 10, -4 }, { -16803, 10, -4 }, { -6779, 10, -4 }, { 1716, 10, -4 }, { 13238, 10, -4 }, { -13485, 10, -4 }, { 14525, 10, -4 }, { -23152, 10, -4 }, { 2631, 10, -3 }, { 24981, 10, -4 }, { 39769, 10, -4 }, { 13703, 10, -4 }, { -9634, 10, -4 }, { -14825, 10, -4 }, { -2091, 10, -3 }, { 10885, 10, -4 }, { -7274, 10, -4 }, { -5074, 10, -4 }, { 8406, 10, -4 }, { 2592, 10, -4 }, { -11411, 10, -4 }, { -136, 10, -2 }, { 1296, 10, -3 }, { 18268, 10, -4 }, { 7324, 10, -4 }, { 1715, 10, -4 }, { 30108, 10, -4 }, { 513, 10, -3 }, { 4556, 10, -4 }, { 18979, 10, -4 }, { 24786, 10, -4 }, { 26007, 10, -4 }, { -28469, 10, -4 }, { -21644, 10, -4 }, { -2353, 10, -3 }, { -898, 10, -3 }, { -4541, 10, -4 }, { -25741, 10, -4 }, { -33531, 10, -4 }, { 21287, 10, -4 }, { 1471, 10, -3 }, { -24357, 10, -4 }, { -20428, 10, -4 }, { -33198, 10, -4 }, { 34069, 10, -4 }, { 41149, 10, -4 }, { 47936, 10, -4 }, { 40815, 10, -4 }, { -24845, 10, -4 }, { -31969, 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 "0441FF5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source 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covalent-unit 1, tautomers 964 } } }