PC-Compounds ::= { { id { id cid 60187681 }, 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 }, element { 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 32 }, aid2 { 20, 64, 19, 30, 31, 29, 32, 9, 14, 19, 15, 16, 23, 13, 18, 24, 9, 10, 11, 12, 33, 34, 13, 17, 15, 35, 36, 16, 37, 38, 14, 20, 39, 40, 41, 42, 43, 18, 22, 25, 21, 44, 45, 26, 27, 46, 28, 47, 48, 49, 50, 51, 52, 53, 29, 54, 30, 55, 56, 31, 57, 58, 29, 59, 60, 61, 62, 63, 65, 66, 67 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 20, below 39, 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 }, conformers { { x { { 2398, 10, -4 }, { 38817, 10, -4 }, { 57518, 10, -4 }, { -59587, 10, -4 }, { 18695, 10, -4 }, { -7579, 10, -4 }, { -13061, 10, -4 }, { -442, 10, -4 }, { 12227, 10, -4 }, { -903, 10, -3 }, { -7173, 10, -4 }, { 4591, 10, -4 }, { -3501, 10, -4 }, { 10569, 10, -4 }, { -14616, 10, -4 }, { -4903, 10, -4 }, { -22643, 10, -4 }, { -24817, 10, -4 }, { 31945, 10, -4 }, { 11396, 10, -4 }, { 37873, 10, -4 }, { -33505, 10, -4 }, { -15267, 10, -4 }, { -1109, 10, -3 }, { -37045, 10, -4 }, { 34717, 10, -4 }, { 52914, 10, -4 }, { -45808, 10, -4 }, { -47558, 10, -4 }, { 43799, 10, -4 }, { 60876, 10, -4 }, { -60709, 10, -4 }, { 1946, 10, -3 }, { 9475, 10, -4 }, { -13897, 10, -4 }, { 621, 10, -4 }, { 14191, 10, -4 }, { 6627, 10, -4 }, { 1432, 10, -3 }, { -15694, 10, -4 }, { -24814, 10, -4 }, { -14126, 10, -4 }, { 7, 10, -4 }, { 21509, 10, -4 }, { 8518, 10, -4 }, { 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-4524, 10, -4 }, { -29772, 10, -4 }, { 18143, 10, -4 }, { 7188, 10, -4 }, { 20484, 10, -4 }, { 30177, 10, -4 }, { 26418, 10, -4 }, { 13707, 10, -4 }, { -2042, 10, -3 }, { 44949, 10, -4 }, { 34006, 10, -4 }, { 27091, 10, -4 }, { 36139, 10, -4 }, { -21436, 10, -4 }, { -32188, 10, -4 }, { -21954, 10, -4 }, { 19651, 10, -4 }, { 61221, 10, -4 }, { 57588, 10, -4 }, { 49784, 10, -4 }, { -38099, 10, -4 }, { -3621, 10, -3 }, { -38036, 10, -4 }, { -29736, 10, -4 }, { -23465, 10, -4 }, { -10699, 10, -4 }, { -11653, 10, -4 }, { -24087, 10, -4 }, { 10023, 10, -4 }, { 6641, 10, -4 }, { -5323, 10, -4 }, { -6686, 10, -4 }, { 6069, 10, -4 }, { -20703, 10, -4 }, { -32127, 10, -4 }, { -34175, 10, -4 }, { -34159, 10, -4 } }, z { { -31082, 10, -4 }, { -5856, 10, -4 }, { 21663, 10, -4 }, { 11527, 10, -4 }, { -9228, 10, -4 }, { 1838, 10, -4 }, { -2436, 10, -4 }, { -7346, 10, -4 }, { -15379, 10, -4 }, { -4462, 10, -4 }, { -16594, 10, -4 }, { 5802, 10, -4 }, { -5378, 10, -4 }, { -8722, 10, -4 }, { -9833, 10, -4 }, { 11674, 10, -4 }, { -9, 10, -3 }, { 811, 10, -4 }, { -4892, 10, -4 }, { -21957, 10, -4 }, { 1449, 10, -4 }, { 3416, 10, -4 }, { 7903, 10, -4 }, { -1862, 10, -4 }, { 4601, 10, -4 }, { 16404, 10, -4 }, { -1154, 10, -4 }, { 7252, 10, -4 }, { 7777, 10, -4 }, { 24315, 10, -4 }, { 7984, 10, -4 }, { 11855, 10, -4 }, { -16376, 10, -4 }, { -25624, 10, -4 }, { -23731, 10, -4 }, { -22727, 10, -4 }, { 3998, 10, -4 }, { 13387, 10, -4 }, { -682, 10, -4 }, { -17292, 10, -4 }, { -7365, 10, -4 }, { 15248, 10, -4 }, { 2047, 10, -3 }, { -26151, 10, -4 }, { -20758, 10, -4 }, { -3339, 10, -4 }, { 3471, 10, -4 }, { 659, 10, -4 }, { 16271, 10, -4 }, { 11607, 10, -4 }, { 6081, 10, -4 }, { 504, 10, -4 }, { -11543, 10, -4 }, { 4885, 10, -4 }, { 20028, 10, -4 }, { 18413, 10, -4 }, { -11641, 10, -4 }, { 852, 10, -4 }, { 9886, 10, -4 }, { 22073, 10, -4 }, { 35038, 10, -4 }, { 6864, 10, -4 }, { 5576, 10, -4 }, { -39418, 10, -4 }, { 14987, 10, -4 }, { 19314, 10, -4 }, { 1912, 10, -4 } }, data { { urn { label 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