PC-Compounds ::= { { id { id cid 60188710 }, 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, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31 }, aid2 { 15, 53, 16, 22, 7, 8, 12, 11, 13, 22, 16, 26, 27, 9, 11, 32, 10, 13, 33, 10, 15, 34, 16, 35, 36, 37, 14, 38, 39, 21, 17, 18, 40, 41, 42, 19, 43, 44, 20, 45, 46, 20, 47, 48, 49, 50, 24, 51, 23, 24, 25, 52, 28, 29, 54, 55, 56, 57, 58, 59, 30, 60, 61, 31, 62, 31, 63, 64, 65, 66 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 16, below 35, 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 }, conformers { { x { { -2984, 10, -3 }, { 2945, 10, -4 }, { 27573, 10, -4 }, { -20289, 10, -4 }, { 8192, 10, -4 }, { -10802, 10, -4 }, { -1485, 10, -3 }, { -12863, 10, -4 }, { -16098, 10, -4 }, { -16273, 10, -4 }, { -9, 10, -3 }, { -19984, 10, -4 }, { 2082, 10, -4 }, { -30172, 10, -4 }, { -28942, 10, -4 }, { -7153, 10, -4 }, { -4457, 10, -3 }, { -3042, 10, -3 }, { -52888, 10, -4 }, { -43816, 10, -4 }, { 9337, 10, -4 }, { 21969, 10, -4 }, { 29951, 10, -4 }, { 23501, 10, -4 }, { 44058, 10, -4 }, { -2849, 10, -4 }, { -2286, 10, -3 }, { 49922, 10, -4 }, { 53529, 10, -4 }, { 64481, 10, -4 }, { 6722, 10, -3 }, { -20691, 10, -4 }, { -1704, 10, -3 }, { -7686, 10, -4 }, { -26596, 10, -4 }, { 458, 10, -3 }, { 572, 10, -4 }, { -10055, 10, -4 }, { -22501, 10, -4 }, { -28102, 10, -4 }, { -37845, 10, -4 }, { -28733, 10, -4 }, { -46341, 10, -4 }, { -47226, 10, -4 }, { -21997, 10, -4 }, { -30095, 10, -4 }, { -5591, 10, -3 }, { -62018, 10, -4 }, { -48043, 10, -4 }, { -4257, 10, -3 }, { 4836, 10, -4 }, { 28744, 10, -4 }, { -38021, 10, -4 }, { 65, 10, -3 }, { 5799, 10, -4 }, { -9096, 10, -4 }, { -31533, 10, -4 }, { -23895, 10, -4 }, { -22447, 10, -4 }, { 49382, 10, -4 }, { 45078, 10, -4 }, { 51715, 10, -4 }, { 65769, 10, -4 }, { 714, 10, -2 }, { 73489, 10, -4 }, { 72086, 10, -4 } }, y { { 35197, 10, -4 }, { 30484, 10, -4 }, { -7134, 10, -4 }, { -4926, 10, -4 }, { -2507, 10, -4 }, { 33386, 10, -4 }, { 575, 10, -4 }, { 2532, 10, -4 }, { 15786, 10, -4 }, { 16804, 10, -4 }, { -3342, 10, -4 }, { -19386, 10, -4 }, { -263, 10, -4 }, { -24189, 10, -4 }, { 21575, 10, -4 }, { 27468, 10, -4 }, { -21096, 10, -4 }, { -39362, 10, -4 }, { -30363, 10, -4 }, { -42181, 10, -4 }, { -604, 10, -4 }, { -4958, 10, -4 }, { -4966, 10, -4 }, { -2948, 10, -4 }, { -7196, 10, -4 }, { 43872, 10, -4 }, { 29504, 10, -4 }, { -19666, 10, -4 }, { 1199, 10, -4 }, { -18983, 10, -4 }, { -4313, 10, -4 }, { -2447, 10, -4 }, { 679, 10, -4 }, { 21218, 10, -4 }, { 19013, 10, -4 }, { 2826, 10, -4 }, { -1373, 10, -3 }, { -23249, 10, -4 }, { -23894, 10, -4 }, { -19757, 10, -4 }, { 16327, 10, -4 }, { 20906, 10, -4 }, { -23483, 10, -4 }, { -10593, 10, -4 }, { -43082, 10, -4 }, { -44313, 10, -4 }, { -25196, 10, -4 }, { -33589, 10, -4 }, { -51692, 10, -4 }, { -42835, 10, -4 }, { 1099, 10, -4 }, { -2935, 10, -4 }, { 38704, 10, -4 }, { 4032, 10, -3 }, { 46442, 10, -4 }, { 52755, 10, -4 }, { 33866, 10, -4 }, { 18661, 10, -4 }, { 3329, 10, -3 }, { -19598, 10, -4 }, { -28743, 10, -4 }, { 10933, 10, -4 }, { -25092, 10, -4 }, { -22881, 10, -4 }, { -3373, 10, -4 }, { 85, 10, -3 } }, z { { 18681, 10, -4 }, { 2151, 10, -4 }, { 20823, 10, -4 }, { 6566, 10, -4 }, { 8816, 10, -4 }, { -16365, 10, -4 }, { 19043, 10, -4 }, { -3721, 10, -4 }, { 16434, 10, -4 }, { 1025, 10, -4 }, { 20942, 10, -4 }, { 5255, 10, -4 }, { -3519, 10, -4 }, { -493, 10, -3 }, { 22388, 10, -4 }, { -4267, 10, -4 }, { -954, 10, -4 }, { -6497, 10, -4 }, { -9759, 10, -4 }, { -13229, 10, -4 }, { -14794, 10, -4 }, { 1007, 10, -3 }, { -2705, 10, -4 }, { -14292, 10, -4 }, { -2287, 10, -4 }, { -22627, 10, -4 }, { -23639, 10, -4 }, { 352, 10, -3 }, { -6619, 10, -4 }, { -1114, 10, -4 }, { -4396, 10, -4 }, { 27809, 10, -4 }, { -13668, 10, -4 }, { 20893, 10, -4 }, { -1956, 10, -4 }, { 28721, 10, -4 }, { 24434, 10, -4 }, { 2674, 10, -4 }, { 14952, 10, -4 }, { -14765, 10, -4 }, { 18757, 10, -4 }, { 33315, 10, -4 }, { 9607, 10, -4 }, { -2519, 10, -4 }, { -12412, 10, -4 }, { 3287, 10, -4 }, { -18942, 10, -4 }, { -4654, 10, -4 }, { -9836, 10, -4 }, { -24099, 10, -4 }, { -24514, 10, -4 }, { -23807, 10, -4 }, { 22594, 10, -4 }, { -32363, 10, -4 }, { -16457, 10, -4 }, { -23924, 10, -4 }, { -18596, 10, -4 }, { -24106, 10, -4 }, { -339, 10, -2 }, { 14455, 10, -4 }, { -217, 10, -4 }, { -10964, 10, -4 }, { -10146, 10, -4 }, { 6423, 10, -4 }, { -1331, 10, -3 }, { 3941, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396682600000001" }, { 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 { 856787, 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 { 45677, 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 { "10483366 6 18262502716496736551", "10721379 63 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