PC-Compounds ::= { { id { id cid 71760484 }, 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, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 8, 16, 14, 21, 73, 9, 11, 14, 10, 23, 24, 13, 20, 25, 8, 9, 12, 40, 10, 41, 42, 43, 44, 45, 21, 22, 46, 47, 48, 49, 14, 15, 17, 18, 19, 50, 51, 19, 27, 20, 26, 28, 29, 52, 53, 54, 55, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 31, 65, 32, 66, 34, 68, 33, 67, 35, 36, 33, 69, 34, 70, 71, 72, 37, 74, 38, 75, 39, 76, 39, 77, 78 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 10, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 21, bottom 22, below 46, 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, 78 }, conformers { { x { { 5498, 10, -4 }, { 15726, 10, -4 }, { -26233, 10, -4 }, { 3711, 10, -4 }, { -30573, 10, -4 }, { 33749, 10, -4 }, { -10075, 10, -4 }, { -6816, 10, -4 }, { 1146, 10, -4 }, { -18228, 10, -4 }, { -6849, 10, -4 }, { -12586, 10, -4 }, { 25643, 10, -4 }, { 14908, 10, -4 }, { 30281, 10, -4 }, { 10762, 10, -4 }, { 24256, 10, -4 }, { 41287, 10, -4 }, { 14972, 10, -4 }, { 43196, 10, -4 }, { -13066, 10, -4 }, { -128, 10, -3 }, { -42212, 10, -4 }, { -30756, 10, -4 }, { 32875, 10, -4 }, { 49839, 10, -4 }, { 27931, 10, -4 }, { 9561, 10, -4 }, { 53217, 10, -4 }, { -54643, 10, -4 }, { 59902, 10, -4 }, { 22407, 10, -4 }, { 61546, 10, -4 }, { 13215, 10, -4 }, { -57884, 10, -4 }, { -62916, 10, -4 }, { -69401, 10, -4 }, { -74434, 10, -4 }, { -77676, 10, -4 }, { -19248, 10, -4 }, { -5057, 10, -4 }, { 10188, 10, -4 }, { -1501, 10, -4 }, { -15844, 10, -4 }, { -19154, 10, -4 }, { -14571, 10, -4 }, { -4122, 10, -4 }, { -14147, 10, -4 }, { -2158, 10, -3 }, { 19667, 10, -4 }, { 3854, 10, -4 }, { -13896, 10, -4 }, { -7406, 10, -4 }, { 5775, 10, -4 }, { -943, 10, -3 }, { 3846, 10, -4 }, { -43904, 10, -4 }, { -40598, 10, -4 }, { -21346, 10, -4 }, { -32606, 10, -4 }, { -38435, 10, -4 }, { 27887, 10, -4 }, { 42978, 10, -4 }, { 27342, 10, -4 }, { 48685, 10, -4 }, { 35114, 10, -4 }, { 54561, 10, -4 }, { 2396, 10, -4 }, { 665, 10, -2 }, { 25283, 10, -4 }, { 69422, 10, -4 }, { 8901, 10, -4 }, { -29939, 10, -4 }, { -51508, 10, -4 }, { -60573, 10, -4 }, { -71922, 10, -4 }, { -80888, 10, -4 }, { -86644, 10, -4 } }, y { { -7535, 10, -4 }, { 11863, 10, -4 }, { 17479, 10, -4 }, { 19649, 10, -4 }, { -10038, 10, -4 }, { 17747, 10, -4 }, { 10611, 10, -4 }, { -4302, 10, -4 }, { 20179, 10, -4 }, { -1351, 10, -3 }, { 2492, 10, -3 }, { 13197, 10, -4 }, { 9176, 10, -4 }, { 13568, 10, -4 }, { -3672, 10, -4 }, { -20595, 10, -4 }, { -15528, 10, -4 }, { -2766, 10, -4 }, { -23438, 10, -4 }, { 10774, 10, -4 }, { 13723, 10, -4 }, { 35943, 10, -4 }, { -14756, 10, -4 }, { -15625, 10, -4 }, { 3222, 10, -3 }, { -12165, 10, -4 }, { -19035, 10, -4 }, { -34738, 10, -4 }, { 15418, 10, -4 }, { -698, 10, -3 }, { -7677, 10, -4 }, { -30259, 10, -4 }, { 5914, 10, -4 }, { -38098, 10, -4 }, { 4507, 10, -4 }, { -11261, 10, -4 }, { 11713, 10, -4 }, { -4056, 10, -4 }, { 7431, 10, -4 }, { 13351, 10, -4 }, { -5414, 10, -4 }, { 18007, 10, -4 }, { 30569, 10, -4 }, { -24049, 10, -4 }, { -12874, 10, -4 }, { 29501, 10, -4 }, { 9957, 10, -4 }, { 23884, 10, -4 }, { 8078, 10, -4 }, { -21539, 10, -4 }, { -28166, 10, -4 }, { 4525, 10, -4 }, { 11579, 10, -4 }, { 32382, 10, -4 }, { 4092, 10, -3 }, { 4356, 10, -3 }, { -2554, 10, -3 }, { -13434, 10, -4 }, { -14162, 10, -4 }, { -26438, 10, -4 }, { -1078, 10, -3 }, { 35602, 10, -4 }, { 36359, 10, -4 }, { 35465, 10, -4 }, { -228, 10, -2 }, { -13032, 10, -4 }, { 25981, 10, -4 }, { -41062, 10, -4 }, { -14891, 10, -4 }, { -32879, 10, -4 }, { 9192, 10, -4 }, { -46859, 10, -4 }, { 10062, 10, -4 }, { 7974, 10, -4 }, { -20241, 10, -4 }, { 20662, 10, -4 }, { -7401, 10, -4 }, { 13041, 10, -4 } }, z { { -14958, 10, -4 }, { 26093, 10, -4 }, { 28672, 10, -4 }, { 7882, 10, -4 }, { -5943, 10, -4 }, { -1885, 10, -4 }, { -11344, 10, -4 }, { -8405, 10, -4 }, { -6626, 10, -4 }, { -12787, 10, -4 }, { 16473, 10, -4 }, { -26281, 10, -4 }, { 521, 10, -3 }, { 13917, 10, -4 }, { 2765, 10, -4 }, { -12709, 10, -4 }, { 8616, 10, -4 }, { -6293, 10, -4 }, { 1545, 10, -4 }, { -9037, 10, -4 }, { 24793, 10, -4 }, { 2539, 10, -3 }, { -13497, 10, -4 }, { 7604, 10, -4 }, { -1469, 10, -4 }, { -12414, 10, -4 }, { 21711, 10, -4 }, { 7924, 10, -4 }, { -1763, 10, -3 }, { -10079, 10, -4 }, { -21039, 10, -4 }, { 27847, 10, -4 }, { -23597, 10, -4 }, { 20963, 10, -4 }, { -17296, 10, -4 }, { 302, 10, -4 }, { -14132, 10, -4 }, { 3467, 10, -4 }, { -3751, 10, -4 }, { -5997, 10, -4 }, { 2304, 10, -4 }, { -12329, 10, -4 }, { -8964, 10, -4 }, { -10938, 10, -4 }, { -23699, 10, -4 }, { 10168, 10, -4 }, { -32424, 10, -4 }, { -28132, 10, -4 }, { -2982, 10, -3 }, { -1904, 10, -3 }, { -16547, 10, -4 }, { 19088, 10, -4 }, { 33908, 10, -4 }, { 32945, 10, -4 }, { 30766, 10, -4 }, { 19407, 10, -4 }, { -12241, 10, -4 }, { -24289, 10, -4 }, { 12938, 10, -4 }, { 7592, 10, -4 }, { 13711, 10, -4 }, { -10582, 10, -4 }, { -891, 10, -4 }, { 7362, 10, -4 }, { -10522, 10, -4 }, { 27256, 10, -4 }, { -197, 10, -2 }, { 2729, 10, -4 }, { -25786, 10, -4 }, { 37986, 10, -4 }, { -30334, 10, -4 }, { 25716, 10, -4 }, { 33752, 10, -4 }, { -25386, 10, -4 }, { 5955, 10, -4 }, { -19745, 10, -4 }, { 11536, 10, -4 }, { -1289, 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 "0446FA6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1220254, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50837, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17749110015561082638", "10675989 125 18340482386930295640", "10906281 52 15936704708508728495", "11479125 193 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