PC-Compounds ::= { { id { id cid 60184265 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 18, 21, 67, 20, 33, 34, 35, 36, 32, 37, 11, 12, 18, 13, 16, 20, 15, 19, 25, 11, 12, 13, 14, 38, 39, 40, 41, 42, 43, 15, 17, 16, 21, 44, 19, 24, 22, 28, 23, 45, 46, 26, 27, 47, 29, 30, 48, 31, 49, 50, 51, 52, 33, 53, 54, 34, 55, 56, 32, 57, 35, 58, 59, 36, 60, 61, 32, 62, 63, 64, 65, 66, 68, 69, 70, 71, 72, 73, 74 }, order { double, 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, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 15, bottom 21, below 44, 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 }, conformers { { x { { -35581, 10, -4 }, { 45254, 10, -4 }, { 34148, 10, -4 }, { -55259, 10, -4 }, { 52356, 10, -4 }, { -36525, 10, -4 }, { -15373, 10, -4 }, { 24815, 10, -4 }, { 7292, 10, -4 }, { 646, 10, -4 }, { -3873, 10, -4 }, { -10777, 10, -4 }, { 14495, 10, -4 }, { -544, 10, -4 }, { 1097, 10, -3 }, { 25052, 10, -4 }, { -11703, 10, -4 }, { -26783, 10, -4 }, { -6456, 10, -4 }, { 34033, 10, -4 }, { 32067, 10, -4 }, { -27911, 10, -4 }, { 44246, 10, -4 }, { -25691, 10, -4 }, { 16359, 10, -4 }, { -3435, 10, -3 }, { -35625, 10, -4 }, { -14525, 10, -4 }, { 38675, 10, -4 }, { 5735, 10, -3 }, { -33861, 10, -4 }, { -28345, 10, -4 }, { -49483, 10, -4 }, { -50702, 10, -4 }, { 39161, 10, -4 }, { 56722, 10, -4 }, { -30275, 10, -4 }, { -64, 10, -2 }, { 2568, 10, -4 }, { -7772, 10, -4 }, { -1801, 10, -3 }, { 15582, 10, -4 }, { 15979, 10, -4 }, { 30309, 10, -4 }, { 26978, 10, -4 }, { 32642, 10, -4 }, { -17818, 10, -4 }, { 46993, 10, -4 }, { -30282, 10, -4 }, { 17162, 10, -4 }, { 26156, 10, -4 }, { 12408, 10, -4 }, { -32212, 10, -4 }, { -30093, 10, -4 }, { -32225, 10, -4 }, { -33526, 10, -4 }, { -9743, 10, -4 }, { 28415, 10, -4 }, { 44876, 10, -4 }, { 65228, 10, -4 }, { 60297, 10, -4 }, { -44639, 10, -4 }, { -5382, 10, -3 }, { -52279, 10, -4 }, { -53877, 10, -4 }, { -55786, 10, -4 }, { 49543, 10, -4 }, { 32141, 10, -4 }, { 36345, 10, -4 }, { 66763, 10, -4 }, { 50329, 10, -4 }, { -38247, 10, -4 }, { -23855, 10, -4 }, { -24967, 10, -4 } }, y { { 25033, 10, -4 }, { -15963, 10, -4 }, { 22706, 10, -4 }, { 35013, 10, -4 }, { 25211, 10, -4 }, { -48798, 10, -4 }, { 16915, 10, -4 }, { 1484, 10, -4 }, { -2978, 10, -3 }, { 3898, 10, -4 }, { 1476, 10, -3 }, { 8481, 10, -4 }, { 6208, 10, -4 }, { -10576, 10, -4 }, { -17637, 10, -4 }, { -13114, 10, -4 }, { -18364, 10, -4 }, { 2434, 10, -3 }, { -3049, 10, -3 }, { 10725, 10, -4 }, { -20916, 10, -4 }, { 31751, 10, -4 }, { 5488, 10, -4 }, { -16599, 10, -4 }, { -40202, 10, -4 }, { 22814, 10, -4 }, { 44822, 10, -4 }, { -40895, 10, -4 }, { 5844, 10, -4 }, { 13276, 10, -4 }, { -26931, 10, -4 }, { -38898, 10, -4 }, { 21979, 10, -4 }, { 42623, 10, -4 }, { 19853, 10, -4 }, { 26758, 10, -4 }, { -60818, 10, -4 }, { 11259, 10, -4 }, { 2358, 10, -3 }, { 14343, 10, -4 }, { 917, 10, -4 }, { 533, 10, -4 }, { 16776, 10, -4 }, { -14716, 10, -4 }, { -19756, 10, -4 }, { -31609, 10, -4 }, { 34458, 10, -4 }, { -476, 10, -3 }, { -736, 10, -3 }, { -47563, 10, -4 }, { -36042, 10, -4 }, { -44864, 10, -4 }, { 27195, 10, -4 }, { 12723, 10, -4 }, { 50287, 10, -4 }, { 51172, 10, -4 }, { -49997, 10, -4 }, { 2028, 10, -4 }, { -75, 10, -3 }, { 7312, 10, -4 }, { 1468, 10, -3 }, { -255, 10, -2 }, { 16608, 10, -4 }, { 16513, 10, -4 }, { 37755, 10, -4 }, { 52317, 10, -4 }, { -2101, 10, -3 }, { 26641, 10, -4 }, { 19439, 10, -4 }, { 31123, 10, -4 }, { 34027, 10, -4 }, { -6758, 10, -3 }, { -5905, 10, -3 }, { -65864, 10, -4 } }, z { { -18516, 10, -4 }, { -18951, 10, -4 }, { -7533, 10, -4 }, { 11731, 10, -4 }, { 24558, 10, -4 }, { 10891, 10, -4 }, { -1124, 10, -3 }, { -9626, 10, -4 }, { 499, 10, -4 }, { -12764, 10, -4 }, { -2683, 10, -4 }, { -22103, 10, -4 }, { -19094, 10, -4 }, { -7114, 10, -4 }, { -4586, 10, -4 }, { -6555, 10, -4 }, { -3196, 10, -4 }, { -9949, 10, -4 }, { 1481, 10, -4 }, { -4585, 10, -4 }, { -17663, 10, -4 }, { 3055, 10, -4 }, { 5088, 10, -4 }, { -2901, 10, -4 }, { 4857, 10, -4 }, { 13654, 10, -4 }, { 1256, 10, -4 }, { 6243, 10, -4 }, { 19317, 10, -4 }, { 3964, 10, -4 }, { 1841, 10, -4 }, { 632, 10, -3 }, { 12015, 10, -4 }, { 566, 10, -4 }, { 2531, 10, -3 }, { 11073, 10, -4 }, { 1534, 10, -3 }, { 7362, 10, -4 }, { -1973, 10, -4 }, { -30852, 10, -4 }, { -25236, 10, -4 }, { -28409, 10, -4 }, { -21554, 10, -4 }, { 286, 10, -3 }, { -27294, 10, -4 }, { -15455, 10, -4 }, { 6384, 10, -4 }, { 2593, 10, -4 }, { -6268, 10, -4 }, { -318, 10, -3 }, { 7239, 10, -4 }, { 13918, 10, -4 }, { 2349, 10, -3 }, { 13614, 10, -4 }, { -7616, 10, -4 }, { 9963, 10, -4 }, { 9619, 10, -4 }, { 19782, 10, -4 }, { 25527, 10, -4 }, { 8755, 10, -4 }, { -65, 10, -2 }, { 2011, 10, -4 }, { 20513, 10, -4 }, { 2935, 10, -4 }, { -8707, 10, -4 }, { 924, 10, -4 }, { -26069, 10, -4 }, { 20331, 10, -4 }, { 35882, 10, -4 }, { 11385, 10, -4 }, { 5978, 10, -4 }, { 18601, 10, -4 }, { 24037, 10, -4 }, { 7195, 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 "039656C900000001" }, { 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 { 1025546, 10, -4 } }, { urn { label "Feature", name "Self 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