PC-Compounds ::= { { id { id cid 5459840 }, 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, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 9, 58, 19, 64, 26, 67, 27, 68, 25, 28, 69, 32, 78, 9, 10, 13, 20, 14, 15, 16, 19, 35, 12, 14, 17, 36, 18, 21, 24, 17, 37, 38, 22, 16, 39, 40, 41, 42, 43, 44, 23, 25, 45, 27, 29, 46, 47, 48, 26, 49, 50, 25, 51, 28, 52, 53, 54, 55, 56, 28, 57, 30, 59, 60, 61, 62, 63, 31, 65, 66, 32, 70, 71, 33, 34, 72, 73, 74, 75, 76, 77 }, order { 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, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 14, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 19, bottom 16, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 17, bottom 14, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 21, bottom 18, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 12, top 23, bottom 25, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 27, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 21, bottom 28, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 19, bottom 30, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 6, top 26, bottom 23, below 60, parity counterclockwise, 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 { { 74, 10, -3 }, { -27097, 10, -4 }, { 54566, 10, -4 }, { -53486, 10, -4 }, { 46973, 10, -4 }, { 68622, 10, -4 }, { -81614, 10, -4 }, { -4345, 10, -4 }, { 311, 10, -3 }, { -1908, 10, -3 }, { 23997, 10, -4 }, { 39215, 10, -4 }, { 14, 10, -3 }, { 18108, 10, -4 }, { -4713, 10, -4 }, { -19367, 10, -4 }, { 15325, 10, -4 }, { 4695, 10, -3 }, { -29746, 10, -4 }, { -1803, 10, -4 }, { 45922, 10, -4 }, { 25588, 10, -4 }, { 48585, 10, -4 }, { 40914, 10, -4 }, { 40368, 10, -4 }, { 47559, 10, -4 }, { -44043, 10, -4 }, { 55201, 10, -4 }, { -28848, 10, -4 }, { -48504, 10, -4 }, { -62897, 10, -4 }, { -68232, 10, -4 }, { -59752, 10, -4 }, { -68354, 10, -4 }, { -20958, 10, -4 }, { 2331, 10, -3 }, { -2553, 10, -4 }, { -4457, 10, -4 }, { -3875, 10, -4 }, { -1437, 10, -4 }, { -23718, 10, -4 }, { -25264, 10, -4 }, { 17356, 10, -4 }, { 18142, 10, -4 }, { 5699, 10, -3 }, { 8931, 10, -4 }, { -5695, 10, -4 }, { -5595, 10, -4 }, { 40395, 10, -4 }, { 55849, 10, -4 }, { 21279, 10, -4 }, { 38885, 10, -4 }, { 54711, 10, -4 }, { 37777, 10, -4 }, { 51429, 10, -4 }, { 35194, 10, -4 }, { 37759, 10, -4 }, { 4931, 10, -4 }, { -44795, 10, -4 }, { 55799, 10, -4 }, { -38076, 10, -4 }, { -27389, 10, -4 }, { -21155, 10, -4 }, { -3045, 10, -3 }, { -41696, 10, -4 }, { -4803, 10, -3 }, { 49466, 10, -4 }, { -50565, 10, -4 }, { 73268, 10, -4 }, { -63534, 10, -4 }, { -69725, 10, -4 }, { -49565, 10, -4 }, { -59252, 10, -4 }, { -64344, 10, -4 }, { -58291, 10, -4 }, { -73859, 10, -4 }, { -73552, 10, -4 }, { -87023, 10, -4 } }, y { { 7619, 10, -4 }, { -26146, 10, -4 }, { 32522, 10, -4 }, { -17014, 10, -4 }, { -2126, 10, -3 }, { 16781, 10, -4 }, { 17391, 10, -4 }, { -8485, 10, -4 }, { -5972, 10, -4 }, { -6962, 10, -4 }, { 1534, 10, -4 }, { -1544, 10, -4 }, { 2127, 10, -4 }, { -7164, 10, -4 }, { -14842, 10, -4 }, { -13882, 10, -4 }, { 1499, 10, -4 }, { -3349, 10, -4 }, { -12277, 10, -4 }, { -22682, 10, -4 }, { 9943, 10, -4 }, { -14497, 10, -4 }, { 9715, 10, -4 }, { -14534, 10, -4 }, { -13835, 10, -4 }, { 22919, 10, -4 }, { -11069, 10, -4 }, { 20653, 10, -4 }, { -4949, 10, -4 }, { 3402, 10, -4 }, { 4036, 10, -4 }, { 18327, 10, -4 }, { 25281, 10, -4 }, { 26711, 10, -4 }, { 3735, 10, -4 }, { 11773, 10, -4 }, { 12208, 10, -4 }, { 871, 10, -4 }, { -1146, 10, -3 }, { -25291, 10, -4 }, { -23917, 10, -4 }, { -7902, 10, -4 }, { -7412, 10, -4 }, { 10047, 10, -4 }, { -7186, 10, -4 }, { -24755, 10, -4 }, { -30713, 10, -4 }, { -23795, 10, -4 }, { 12021, 10, -4 }, { 6712, 10, -4 }, { -20493, 10, -4 }, { 13261, 10, -4 }, { 7672, 10, -4 }, { -13121, 10, -4 }, { -17622, 10, -4 }, { -22896, 10, -4 }, { 27248, 10, -4 }, { 8745, 10, -4 }, { -16884, 10, -4 }, { 30023, 10, -4 }, { -6292, 10, -4 }, { 5836, 10, -4 }, { -9208, 10, -4 }, { -31378, 10, -4 }, { 8005, 10, -4 }, { 9154, 10, -4 }, { 33893, 10, -4 }, { -26135, 10, -4 }, { 15515, 10, -4 }, { -1675, 10, -4 }, { -1064, 10, -4 }, { 27381, 10, -4 }, { 19244, 10, -4 }, { 34808, 10, -4 }, { 28984, 10, -4 }, { 21564, 10, -4 }, { 36215, 10, -4 }, { 13096, 10, -4 } }, z { { 12873, 10, -4 }, { -1221, 10, -3 }, { -15234, 10, -4 }, { -12727, 10, -4 }, { 22112, 10, -4 }, { 2677, 10, -4 }, { 1177, 10, -3 }, { -4825, 10, -4 }, { 8545, 10, -4 }, { -24, 10, -3 }, { -4336, 10, -4 }, { -7266, 10, -4 }, { -15015, 10, -4 }, { 6881, 10, -4 }, { 18348, 10, -4 }, { 13582, 10, -4 }, { -17309, 10, -4 }, { 6087, 10, -4 }, { -9727, 10, -4 }, { -10595, 10, -4 }, { -15337, 10, -4 }, { 1526, 10, -3 }, { 14065, 10, -4 }, { -15609, 10, -4 }, { 1486, 10, -3 }, { -7357, 10, -4 }, { -3769, 10, -4 }, { 5688, 10, -4 }, { -23217, 10, -4 }, { -917, 10, -4 }, { 4509, 10, -4 }, { 6843, 10, -4 }, { 17549, 10, -4 }, { -596, 10, -3 }, { 1411, 10, -4 }, { -433, 10, -4 }, { -11633, 10, -4 }, { -24811, 10, -4 }, { 28736, 10, -4 }, { 17929, 10, -4 }, { 13492, 10, -4 }, { 20631, 10, -4 }, { -23315, 10, -4 }, { -2357, 10, -3 }, { 3761, 10, -4 }, { -11353, 10, -4 }, { -4265, 10, -4 }, { -20798, 10, -4 }, { -24576, 10, -4 }, { -1879, 10, -3 }, { 23193, 10, -4 }, { 17751, 10, -4 }, { 22941, 10, -4 }, { -26005, 10, -4 }, { -15979, 10, -4 }, { -11472, 10, -4 }, { -5103, 10, -4 }, { 2158, 10, -3 }, { 5491, 10, -4 }, { 11335, 10, -4 }, { -28992, 10, -4 }, { -2208, 10, -3 }, { -29705, 10, -4 }, { -4744, 10, -4 }, { 6283, 10, -4 }, { -10211, 10, -4 }, { -23399, 10, -4 }, { -14407, 10, -4 }, { 11125, 10, -4 }, { 13869, 10, -4 }, { -2411, 10, -4 }, { 14164, 10, -4 }, { 26683, 10, -4 }, { 20446, 10, -4 }, { -9597, 10, -4 }, { -13915, 10, -4 }, { -4269, 10, -4 }, { 4925, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" 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covalent-unit 1, tautomers 5 } } }