PC-Compounds ::= { { id { id cid 54664230 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 15, 53, 17, 19, 27, 35, 10, 12, 16, 13, 14, 19, 17, 23, 24, 25, 26, 32, 10, 11, 13, 37, 14, 38, 12, 15, 39, 17, 40, 41, 42, 18, 43, 44, 20, 45, 46, 22, 47, 21, 27, 28, 22, 29, 48, 25, 49, 50, 26, 51, 52, 54, 55, 56, 57, 30, 31, 58, 34, 59, 33, 60, 33, 61, 62, 63, 64, 65, 36, 66, 67, 68, 69, 70, 71, 72 }, 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, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 14, bottom 9, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 12, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 11, bottom 17, below 40, parity clockwise, type tetrahedral }, planar { left 29, ltop 21, lbottom 59, right 34, rtop 66, rbottom 36, parity opposite, 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 }, conformers { { x { { 10533, 10, -4 }, { 15546, 10, -4 }, { -45831, 10, -4 }, { -7061, 10, -4 }, { 443, 10, -4 }, { -29086, 10, -4 }, { 33921, 10, -4 }, { 62312, 10, -4 }, { -9654, 10, -4 }, { -10394, 10, -4 }, { 5003, 10, -4 }, { 11592, 10, -4 }, { -19273, 10, -4 }, { -24249, 10, -4 }, { 11692, 10, -4 }, { 4099, 10, -4 }, { 20452, 10, -4 }, { -31892, 10, -4 }, { -41629, 10, -4 }, { 11399, 10, -4 }, { -50153, 10, -4 }, { -45132, 10, -4 }, { 4289, 10, -3 }, { 40026, 10, -4 }, { 56048, 10, -4 }, { 53281, 10, -4 }, { 5467, 10, -4 }, { 24236, 10, -4 }, { -63373, 10, -4 }, { 12371, 10, -4 }, { 31141, 10, -4 }, { 75059, 10, -4 }, { 25209, 10, -4 }, { -74462, 10, -4 }, { -12349, 10, -4 }, { -88184, 10, -4 }, { -1325, 10, -3 }, { -8896, 10, -4 }, { 5728, 10, -4 }, { 16695, 10, -4 }, { -2417, 10, -3 }, { -14551, 10, -4 }, { 22176, 10, -4 }, { 6558, 10, -4 }, { 9784, 10, -4 }, { -4876, 10, -4 }, { -28453, 10, -4 }, { -50839, 10, -4 }, { 4471, 10, -3 }, { 3811, 10, -3 }, { 33768, 10, -4 }, { 41864, 10, -4 }, { 14739, 10, -4 }, { 62735, 10, -4 }, { 54179, 10, -4 }, { 51325, 10, -4 }, { 57931, 10, -4 }, { 2901, 10, -3 }, { -64038, 10, -4 }, { 8415, 10, -4 }, { 41146, 10, -4 }, { 73844, 10, -4 }, { 79927, 10, -4 }, { 8194, 10, -3 }, { 30601, 10, -4 }, { -73815, 10, -4 }, { -22366, 10, -4 }, { -6461, 10, -4 }, { -13552, 10, -4 }, { -92932, 10, -4 }, { -94311, 10, -4 }, { -88094, 10, -4 } }, y { { 37961, 10, -4 }, { -4053, 10, -4 }, { 11558, 10, -4 }, { -23697, 10, -4 }, { 2862, 10, -4 }, { 10848, 10, -4 }, { 8147, 10, -4 }, { 8757, 10, -4 }, { 2335, 10, -3 }, { 117, 10, -2 }, { 24046, 10, -4 }, { 11794, 10, -4 }, { 19257, 10, -4 }, { 6446, 10, -4 }, { 36993, 10, -4 }, { -6968, 10, -4 }, { 4554, 10, -4 }, { -907, 10, -4 }, { 7736, 10, -4 }, { -18724, 10, -4 }, { -862, 10, -4 }, { -4672, 10, -4 }, { 2594, 10, -4 }, { 18323, 10, -4 }, { -2083, 10, -4 }, { 13386, 10, -4 }, { -26533, 10, -4 }, { -21769, 10, -4 }, { -474, 10, -3 }, { -37389, 10, -4 }, { -32625, 10, -4 }, { 4343, 10, -4 }, { -40435, 10, -4 }, { -1509, 10, -4 }, { -32204, 10, -4 }, { -5484, 10, -4 }, { 32648, 10, -4 }, { 1536, 10, -3 }, { 23665, 10, -4 }, { 14301, 10, -4 }, { 27847, 10, -4 }, { 1321, 10, -3 }, { 37559, 10, -4 }, { 45599, 10, -4 }, { -2416, 10, -4 }, { -11151, 10, -4 }, { -4216, 10, -4 }, { -10871, 10, -4 }, { 10492, 10, -4 }, { -5741, 10, -4 }, { 2152, 10, -3 }, { 27096, 10, -4 }, { 46316, 10, -4 }, { -5301, 10, -4 }, { -10796, 10, -4 }, { 531, 10, -3 }, { 21651, 10, -4 }, { -15757, 10, -4 }, { -10157, 10, -4 }, { -43891, 10, -4 }, { -34979, 10, -4 }, { -4076, 10, -4 }, { 12551, 10, -4 }, { 1298, 10, -4 }, { -48878, 10, -4 }, { 4195, 10, -4 }, { -28485, 10, -4 }, { -31627, 10, -4 }, { -4249, 10, -3 }, { -11564, 10, -4 }, { 344, 10, -3 }, { -11275, 10, -4 } }, z { { -14833, 10, -4 }, { 14478, 10, -4 }, { 19828, 10, -4 }, { 4103, 10, -4 }, { -6116, 10, -4 }, { 3901, 10, -4 }, { 7197, 10, -4 }, { 3403, 10, -4 }, { -562, 10, -4 }, { -10614, 10, -4 }, { 3828, 10, -4 }, { -2694, 10, -4 }, { 10669, 10, -4 }, { -8233, 10, -4 }, { -746, 10, -4 }, { -16288, 10, -4 }, { 7128, 10, -4 }, { -16361, 10, -4 }, { 8921, 10, -4 }, { -10358, 10, -4 }, { -13, 10, -3 }, { -12022, 10, -4 }, { 17319, 10, -4 }, { -1409, 10, -4 }, { 11109, 10, -4 }, { -7236, 10, -4 }, { -439, 10, -4 }, { -14886, 10, -4 }, { 4091, 10, -4 }, { 4951, 10, -4 }, { -9496, 10, -4 }, { -2242, 10, -4 }, { 423, 10, -4 }, { -2642, 10, -4 }, { 14257, 10, -4 }, { 1703, 10, -4 }, { -5157, 10, -4 }, { -2085, 10, -3 }, { 14773, 10, -4 }, { -11987, 10, -4 }, { 15362, 10, -4 }, { 18499, 10, -4 }, { 217, 10, -3 }, { 3685, 10, -4 }, { -24507, 10, -4 }, { -21026, 10, -4 }, { -26086, 10, -4 }, { -18881, 10, -4 }, { 24711, 10, -4 }, { 22569, 10, -4 }, { -9685, 10, -4 }, { 4914, 10, -4 }, { -17485, 10, -4 }, { 19181, 10, -4 }, { 4692, 10, -4 }, { -14419, 10, -4 }, { -12743, 10, -4 }, { -22578, 10, -4 }, { 13486, 10, -4 }, { 12675, 10, -4 }, { -13004, 10, -4 }, { -9155, 10, -4 }, { -7625, 10, -4 }, { 5722, 10, -4 }, { 462, 10, -3 }, { -11878, 10, -4 }, { 16656, 10, -4 }, { 23475, 10, -4 }, { 10691, 10, -4 }, { -6058, 10, -4 }, { 3309, 10, -4 }, { 10991, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval 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