PC-Compounds ::= { { id { id cid 60188807 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 14, 58, 15, 31, 32, 8, 11, 15, 9, 13, 18, 15, 17, 47, 8, 9, 10, 33, 12, 34, 14, 35, 11, 36, 37, 38, 39, 13, 16, 19, 40, 41, 22, 42, 20, 21, 43, 44, 45, 46, 25, 48, 23, 49, 50, 24, 51, 52, 25, 26, 24, 53, 54, 55, 56, 57, 27, 28, 29, 59, 30, 60, 31, 61, 31, 62, 63, 64, 65 }, order { 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, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 12, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 14, bottom 7, below 35, 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 }, conformers { { x { { 52023, 10, -4 }, { 1264, 10, -4 }, { -65456, 10, -4 }, { 17328, 10, -4 }, { 32076, 10, -4 }, { 8064, 10, -4 }, { 35699, 10, -4 }, { 21128, 10, -4 }, { 40987, 10, -4 }, { 35505, 10, -4 }, { 25917, 10, -4 }, { 12435, 10, -4 }, { 18233, 10, -4 }, { 42999, 10, -4 }, { 8335, 10, -4 }, { -1573, 10, -4 }, { -484, 10, -4 }, { 38, 10, -1 }, { 9422, 10, -4 }, { -13803, 10, -4 }, { 5379, 10, -4 }, { -994, 10, -3 }, { -11009, 10, -4 }, { 1551, 10, -4 }, { -4441, 10, -4 }, { -24291, 10, -4 }, { -32163, 10, -4 }, { -30253, 10, -4 }, { -45996, 10, -4 }, { -44086, 10, -4 }, { -51958, 10, -4 }, { -70892, 10, -4 }, { 42018, 10, -4 }, { 20462, 10, -4 }, { 50768, 10, -4 }, { 31634, 10, -4 }, { 45432, 10, -4 }, { 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}, { -31546, 10, -4 }, { -19035, 10, -4 }, { -30449, 10, -4 }, { -6426, 10, -4 }, { -29255, 10, -4 }, { -5231, 10, -4 }, { -16646, 10, -4 }, { -2294, 10, -4 }, { 5446, 10, -4 }, { 558, 10, -4 }, { -15026, 10, -4 }, { -111, 10, -3 }, { 8979, 10, -4 }, { 19293, 10, -4 }, { 26431, 10, -4 }, { -12705, 10, -4 }, { -23761, 10, -4 }, { -1532, 10, -4 }, { 43455, 10, -4 }, { -37094, 10, -4 }, { -4492, 10, -3 }, { -34935, 10, -4 }, { 37264, 10, -4 }, { -41826, 10, -4 }, { 36307, 10, -4 }, { 51232, 10, -4 }, { 66421, 10, -4 }, { 59726, 10, -4 }, { 4829, 10, -3 }, { 61113, 10, -4 }, { 73536, 10, -4 }, { 59989, 10, -4 }, { -39617, 10, -4 }, { -34427, 10, -4 }, { -40447, 10, -4 }, { 2717, 10, -4 }, { -38174, 10, -4 }, { 4853, 10, -4 }, { -3242, 10, -4 }, { 3732, 10, -4 }, { 2571, 10, -4 } }, z { { -15254, 10, -4 }, { -16494, 10, -4 }, { -2856, 10, -4 }, { -561, 10, -4 }, { 5871, 10, -4 }, { -1969, 10, -4 }, { -1387, 10, -4 }, { -5986, 10, -4 }, { -1505, 10, -4 }, { 1252, 10, -3 }, { 10676, 10, -4 }, { -846, 10, -4 }, { 4813, 10, -4 }, { -15758, 10, -4 }, { -7042, 10, -4 }, { -2115, 10, -4 }, { -7312, 10, -4 }, { 12227, 10, -4 }, { 9446, 10, -4 }, { 63, 10, -4 }, { -508, 10, -3 }, { 246, 10, -3 }, { 12419, 10, -4 }, { 9269, 10, -4 }, { 831, 10, -3 }, { 1102, 10, -4 }, { -417, 10, -4 }, { 1299, 10, -4 }, { -1744, 10, -4 }, { -28, 10, -4 }, { -155, 10, -3 }, { -2571, 10, -4 }, { -782, 10, -3 }, { -16933, 10, -4 }, { 3498, 10, -4 }, { 20197, 10, -4 }, { 15743, 10, -4 }, { 19559, 10, -4 }, { 7999, 10, -4 }, { -22135, 10, -4 }, { -20361, 10, -4 }, { -7132, 10, -4 }, { -17982, 10, -4 }, { 22448, 10, -4 }, { 6446, 10, -4 }, { 13015, 10, -4 }, { 6424, 10, -4 }, { 14044, 10, -4 }, { 2715, 10, -4 }, { -6214, 10, -4 }, { -11925, 10, -4 }, { -6659, 10, -4 }, { 2116, 10, -3 }, { 14763, 10, -4 }, { 10431, 10, -4 }, { 16161, 10, -4 }, { 12352, 10, -4 }, { -2437, 10, -3 }, { -931, 10, -4 }, { 2783, 10, -4 }, { -2995, 10, -4 }, { 278, 10, -4 }, { -3753, 10, -4 }, { -10973, 10, -4 }, { 7085, 10, -4 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covalent-unit 1, tautomers 2 } } }