PC-Compounds ::= { { id { id cid 121313 }, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, element { o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46 }, aid2 { 21, 37, 22, 38, 29, 43, 30, 44, 31, 45, 32, 46, 9, 13, 25, 10, 14, 26, 11, 19, 47, 12, 20, 48, 15, 21, 16, 22, 17, 49, 50, 18, 51, 52, 17, 27, 18, 28, 53, 54, 55, 56, 23, 57, 58, 24, 59, 60, 29, 30, 33, 35, 34, 36, 61, 62, 63, 64, 65, 66, 31, 67, 32, 68, 31, 32, 40, 69, 39, 70, 42, 71, 41, 72, 39, 41, 40, 42, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, order { 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 11, bottom 19, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 20, below 48, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, conformers { { x { { -25332, 10, -4 }, { 25332, 10, -4 }, { -32913, 10, -4 }, { 32914, 10, -4 }, { -52427, 10, -4 }, { 52429, 10, -4 }, { -5164, 10, -3 }, { 5164, 10, -3 }, { -38888, 10, -4 }, { 38887, 10, -4 }, { -41987, 10, -4 }, { 41984, 10, -4 }, { -58074, 10, -4 }, { 58072, 10, -4 }, { -5264, 10, -3 }, { 52638, 10, -4 }, { -61602, 10, -4 }, { 61595, 10, -4 }, { -28359, 10, -4 }, { 28356, 10, -4 }, { -34919, 10, -4 }, { 34917, 10, -4 }, { -13938, 10, -4 }, { 13936, 10, -4 }, { -50333, 10, -4 }, { 50331, 10, -4 }, { -55792, 10, -4 }, { 55797, 10, -4 }, { -38617, 10, -4 }, { 38618, 10, -4 }, { -48827, 10, -4 }, { 48835, 10, -4 }, { -8266, 10, -4 }, { 5883, 10, -4 }, { -589, 10, -3 }, { 8271, 10, -4 }, { -12865, 10, -4 }, { 12865, 10, -4 }, { -7402, 10, -4 }, { 5005, 10, -4 }, { -5001, 10, -4 }, { 7396, 10, -4 }, { -39263, 10, -4 }, { 39263, 10, -4 }, { -45671, 10, -4 }, { 45681, 10, -4 }, { -35014, 10, -4 }, { 35015, 10, -4 }, { -5173, 10, -3 }, { -67357, 10, -4 }, { 51728, 10, -4 }, { 67357, 10, -4 }, { -61681, 10, -4 }, { -71793, 10, -4 }, { 61663, 10, -4 }, { 7179, 10, -3 }, { -29007, 10, -4 }, { -30485, 10, -4 }, { 29004, 10, -4 }, { 30483, 10, -4 }, { -44843, 10, -4 }, { -45333, 10, -4 }, { -60258, 10, -4 }, { 44843, 10, -4 }, { 4533, 10, -3 }, { 60256, 10, -4 }, { -64036, 10, -4 }, { 64042, 10, -4 }, { -14207, 10, -4 }, { 9976, 10, -4 }, { -9988, 10, -4 }, { 14215, 10, -4 }, { -13002, 10, -4 }, { 9076, 10, -4 }, { -9068, 10, -4 }, { 12993, 10, -4 }, { -49329, 10, -4 }, { -39739, 10, -4 }, { -33328, 10, -4 }, { 39741, 10, -4 }, { 33327, 10, -4 }, { 49329, 10, -4 }, { -3492, 10, -3 }, { -47487, 10, -4 }, { -49597, 10, -4 }, { 34927, 10, -4 }, { 47515, 10, -4 }, { 49599, 10, -4 } }, y { { 9012, 10, -4 }, { -9018, 10, -4 }, { 30908, 10, -4 }, { -30908, 10, -4 }, { 27959, 10, -4 }, { -27956, 10, -4 }, { -23499, 10, -4 }, { 23496, 10, -4 }, { -16632, 10, -4 }, { 1663, 10, -3 }, { -4531, 10, -4 }, { 4531, 10, -4 }, { -28847, 10, -4 }, { 28846, 10, -4 }, { -5491, 10, -4 }, { 5492, 10, -4 }, { -17646, 10, -4 }, { 17651, 10, -4 }, { -26019, 10, -4 }, { 2602, 10, -3 }, { 7642, 10, -4 }, { -7642, 10, -4 }, { -21958, 10, -4 }, { 21957, 10, -4 }, { -33642, 10, -4 }, { 33637, 10, -4 }, { 5404, 10, -4 }, { -5405, 10, -4 }, { 1862, 10, -3 }, { -18619, 10, -4 }, { 17394, 10, -4 }, { -17395, 10, -4 }, { -21463, 10, -4 }, { 1899, 10, -3 }, { -18971, 10, -4 }, { 21438, 10, -4 }, { 14039, 10, -4 }, { -14041, 10, -4 }, { 14966, 10, -4 }, { -17489, 10, -4 }, { 17463, 10, -4 }, { -14947, 10, -4 }, { 39709, 10, -4 }, { -39707, 10, -4 }, { 2939, 10, -3 }, { -29368, 10, -4 }, { -12775, 10, -4 }, { 1277, 10, -3 }, { -36301, 10, -4 }, { -34093, 10, -4 }, { 36305, 10, -4 }, { 34089, 10, -4 }, { -217, 10, -2 }, { -14238, 10, -4 }, { 21708, 10, -4 }, { 14246, 10, -4 }, { -36175, 10, -4 }, { -27048, 10, -4 }, { 36174, 10, -4 }, { 27054, 10, -4 }, { -42521, 10, -4 }, { -29535, 10, -4 }, { -36916, 10, -4 }, { 42517, 10, -4 }, { 29529, 10, -4 }, { 36911, 10, -4 }, { 4625, 10, -4 }, { -4624, 10, -4 }, { -23988, 10, -4 }, { 1943, 10, -3 }, { -19393, 10, -4 }, { 23947, 10, -4 }, { 12126, 10, -4 }, { -16822, 10, -4 }, { 16778, 10, -4 }, { -12093, 10, -4 }, { 42301, 10, -4 }, { 35188, 10, -4 }, { 48872, 10, -4 }, { -35184, 10, -4 }, { -48869, 10, -4 }, { -42302, 10, -4 }, { 30721, 10, -4 }, { 20669, 10, -4 }, { 38271, 10, -4 }, { -30684, 10, -4 }, { -20643, 10, -4 }, { -3825, 10, -3 } }, z { { -11965, 10, -4 }, { -11962, 10, -4 }, { 3972, 10, -4 }, { 3977, 10, -4 }, { 22893, 10, -4 }, { 22898, 10, -4 }, { -13426, 10, -4 }, { -13431, 10, -4 }, { -10158, 10, -4 }, { -10161, 10, -4 }, { -1286, 10, -4 }, { -1285, 10, -4 }, { -1411, 10, -4 }, { -1418, 10, -4 }, { 7938, 10, -4 }, { 7936, 10, -4 }, { 8433, 10, -4 }, { 8435, 10, -4 }, { -3473, 10, -4 }, { -3482, 10, -4 }, { -2183, 10, -4 }, { -2177, 10, -4 }, { -5362, 10, -4 }, { -5369, 10, -4 }, { -23835, 10, -4 }, { -23842, 10, -4 }, { 16206, 10, -4 }, { 16201, 10, -4 }, { 5716, 10, -4 }, { 5721, 10, -4 }, { 15081, 10, -4 }, { 15077, 10, -4 }, { -18158, 10, -4 }, { 5685, 10, -4 }, { 5691, 10, -4 }, { -18168, 10, -4 }, { -8858, 10, -4 }, { -8854, 10, -4 }, { 397, 10, -3 }, { -19889, 10, -4 }, { -19897, 10, -4 }, { 3975, 10, -4 }, { -5258, 10, -4 }, { -5254, 10, -4 }, { 35372, 10, -4 }, { 35382, 10, -4 }, { -19669, 10, -4 }, { -19671, 10, -4 }, { 3543, 10, -4 }, { -4018, 10, -4 }, { 3531, 10, -4 }, { -4026, 10, -4 }, { 18622, 10, -4 }, { 6156, 10, -4 }, { 18622, 10, -4 }, { 6168, 10, -4 }, { -7546, 10, -4 }, { 7252, 10, -4 }, { -756, 10, -3 }, { 7244, 10, -4 }, { -20553, 10, -4 }, { -32675, 10, -4 }, { -27132, 10, -4 }, { -20561, 10, -4 }, { -3268, 10, -3 }, { -27141, 10, -4 }, { 23264, 10, -4 }, { 23257, 10, -4 }, { -26905, 10, -4 }, { 15749, 10, -4 }, { 15754, 10, -4 }, { -26917, 10, -4 }, { 12828, 10, -4 }, { -29949, 10, -4 }, { -29957, 10, -4 }, { 12831, 10, -4 }, { -1835, 10, -4 }, { -15217, 10, -4 }, { -5878, 10, -4 }, { -15212, 10, -4 }, { -5878, 10, -4 }, { -1831, 10, -4 }, { 33797, 10, -4 }, { 41731, 10, -4 }, { 40397, 10, -4 }, { 33818, 10, -4 }, { 41733, 10, -4 }, { 40413, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", 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12 16 22 28 30 32 rings", "6 23 33 35 38 40 42 rings", "6 24 34 36 37 39 41 rings", "6 7 9 11 13 15 17 rings", "6 8 10 12 14 16 18 rings" } } }, count { heavy-atom 46, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }