PC-Compounds ::= { { id { id cid 68813767 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 3, 4, 5, 17, 15, 14, 16, 15, 19, 50, 24, 31, 9, 10, 14, 36, 12, 37, 38, 13, 39, 40, 12, 13, 15, 41, 42, 43, 44, 45, 46, 47, 18, 48, 49, 20, 21, 23, 24, 22, 51, 52, 25, 53, 26, 54, 28, 29, 27, 55, 56, 30, 57, 30, 58, 31, 59, 32, 60, 33, 61, 62, 63, 34, 64, 34, 65, 35, 66, 67, 68 }, order { double, double, single, single, double, 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, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 37958, 10, -4 }, { -38554, 10, -4 }, { 45603, 10, -4 }, { 31363, 10, -4 }, { 26565, 10, -4 }, { -47388, 10, -4 }, { 57837, 10, -4 }, { 2283, 10, -4 }, { -9147, 10, -4 }, { 945, 10, -4 }, { -24088, 10, -4 }, { -22818, 10, -4 }, { -12727, 10, -4 }, { 15835, 10, -4 }, { -37281, 10, -4 }, { 31875, 10, -4 }, { 48948, 10, -4 }, { 38215, 10, -4 }, { -61103, 10, -4 }, { 61982, 10, -4 }, { 4457, 10, -3 }, { -69071, 10, -4 }, { 30898, 10, -4 }, { 51531, 10, -4 }, { 70637, 10, -4 }, { 53223, 10, -4 }, { 37036, 10, -4 }, { -73259, 10, -4 }, { -72309, 10, -4 }, { 66257, 10, -4 }, { 50405, 10, -4 }, { -80687, 10, -4 }, { -79737, 10, -4 }, { -83924, 10, -4 }, { -91873, 10, -4 }, { 1578, 10, -4 }, { -8436, 10, -4 }, { -8268, 10, -4 }, { 239, 10, -3 }, { 8628, 10, -4 }, { -23588, 10, -4 }, { -24368, 10, -4 }, { -30662, 10, -4 }, { -135, 10, -2 }, { -13443, 10, -4 }, { 16528, 10, -4 }, { 16674, 10, -4 }, { 38805, 10, -4 }, { 23666, 10, -4 }, { -45278, 10, -4 }, { -65494, 10, -4 }, { -61251, 10, -4 }, { 65676, 10, -4 }, { 34551, 10, -4 }, { 20414, 10, -4 }, { 57761, 10, -4 }, { 80788, 10, -4 }, { 49829, 10, -4 }, { 31528, 10, -4 }, { -70794, 10, -4 }, { -69098, 10, -4 }, { 72998, 10, -4 }, { 55655, 10, -4 }, { -83878, 10, -4 }, { -8218, 10, -3 }, { -98753, 10, -4 }, { -9796, 10, -3 }, { -85186, 10, -4 } }, y { { 576, 10, -3 }, { -15571, 10, -4 }, { -5893, 10, -4 }, { 13832, 10, -4 }, { 1134, 10, -4 }, { 5656, 10, -4 }, { -33242, 10, -4 }, { 4084, 10, -4 }, { 13401, 10, -4 }, { 186, 10, -4 }, { 3358, 10, -4 }, { 7299, 10, -4 }, { -5923, 10, -4 }, { 1062, 10, -3 }, { -3386, 10, -4 }, { -601, 10, -3 }, { 16425, 10, -4 }, { -1912, 10, -3 }, { 1723, 10, -4 }, { 12284, 10, -4 }, { 28963, 10, -4 }, { 1442, 10, -4 }, { -29093, 10, -4 }, { -21668, 10, -4 }, { 20682, 10, -4 }, { 37361, 10, -4 }, { -41138, 10, -4 }, { 13385, 10, -4 }, { -10757, 10, -4 }, { 33221, 10, -4 }, { -42701, 10, -4 }, { 13125, 10, -4 }, { -11016, 10, -4 }, { 925, 10, -4 }, { 653, 10, -4 }, { -51, 10, -2 }, { 15529, 10, -4 }, { 23021, 10, -4 }, { 9015, 10, -4 }, { -7093, 10, -4 }, { 12423, 10, -4 }, { -1485, 10, -4 }, { 14478, 10, -4 }, { -8089, 10, -4 }, { -15583, 10, -4 }, { 19757, 10, -4 }, { 13774, 10, -4 }, { 474, 10, -4 }, { -8208, 10, -4 }, { 15591, 10, -4 }, { 8905, 10, -4 }, { -8072, 10, -4 }, { 2599, 10, -4 }, { 32508, 10, -4 }, { -27609, 10, -4 }, { -14321, 10, -4 }, { 17464, 10, -4 }, { 47142, 10, -4 }, { -49053, 10, -4 }, { 22949, 10, -4 }, { -20135, 10, -4 }, { 39764, 10, -4 }, { -51908, 10, -4 }, { 22496, 10, -4 }, { -20583, 10, -4 }, { 916, 10, -3 }, { -843, 10, -3 }, { 1013, 10, -4 } }, z { { 11354, 10, -4 }, { 1319, 10, -3 }, { 15407, 10, -4 }, { 21452, 10, -4 }, { -817, 10, -4 }, { 16847, 10, -4 }, { -8956, 10, -4 }, { -1613, 10, -4 }, { -5865, 10, -4 }, { 13168, 10, -4 }, { 11868, 10, -4 }, { -2849, 10, -4 }, { 16168, 10, -4 }, { -4261, 10, -4 }, { 14062, 10, -4 }, { -12759, 10, -4 }, { 2457, 10, -4 }, { -9105, 10, -4 }, { 1914, 10, -3 }, { -291, 10, -4 }, { -1804, 10, -4 }, { 6419, 10, -4 }, { -2752, 10, -4 }, { -11962, 10, -4 }, { -7302, 10, -4 }, { -8816, 10, -4 }, { 503, 10, -4 }, { 551, 10, -4 }, { 483, 10, -4 }, { -11564, 10, -4 }, { -2785, 10, -4 }, { -11252, 10, -4 }, { -1132, 10, -3 }, { -17189, 10, -4 }, { -29807, 10, -4 }, { -7608, 10, -4 }, { -16598, 10, -4 }, { -654, 10, -4 }, { 19523, 10, -4 }, { 16011, 10, -4 }, { 18052, 10, -4 }, { -9254, 10, -4 }, { -5545, 10, -4 }, { 26895, 10, -4 }, { 10997, 10, -4 }, { 1715, 10, -4 }, { -14731, 10, -4 }, { -18234, 10, -4 }, { -19711, 10, -4 }, { 17044, 10, -4 }, { 26158, 10, -4 }, { 24062, 10, -4 }, { 2936, 10, -4 }, { 365, 10, -4 }, { -316, 10, -4 }, { -16961, 10, -4 }, { -9436, 10, -4 }, { -12098, 10, -4 }, { 5452, 10, -4 }, { 5086, 10, -4 }, { 4937, 10, -4 }, { -17013, 10, -4 }, { -462, 10, -4 }, { -15737, 10, -4 }, { -15861, 10, -4 }, { -30325, 10, -4 }, { -3045, 10, -3 }, { -38465, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version 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