PC-Compounds ::= { { id { id cid 60157294 }, 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 }, 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, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 11, 12, 22, 28, 21, 22, 27, 32, 26, 14, 21, 25, 26, 30, 64, 12, 13, 14, 22, 11, 15, 16, 39, 18, 40, 23, 41, 17, 42, 43, 18, 19, 44, 45, 20, 46, 47, 21, 24, 48, 49, 20, 50, 51, 52, 53, 54, 55, 56, 26, 57, 58, 27, 59, 60, 29, 61, 62, 63, 31, 65, 33, 66, 67, 32, 68, 69, 34, 35, 36, 70, 37, 71, 38, 72, 38, 73, 74 }, order { single, single, single, single, double, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 12, top 13, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 18, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 9, bottom 23, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 13, top 21, bottom 24, 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 }, conformers { { x { { 31096, 10, -4 }, { -846, 10, -4 }, { -6204, 10, -4 }, { 9744, 10, -4 }, { 38721, 10, -4 }, { -32677, 10, -4 }, { 12693, 10, -4 }, { -39295, 10, -4 }, { 10799, 10, -4 }, { 49311, 10, -4 }, { 39824, 10, -4 }, { 19563, 10, -4 }, { -1431, 10, -4 }, { 19091, 10, -4 }, { 42204, 10, -4 }, { 56613, 10, -4 }, { -9415, 10, -4 }, { 32507, 10, -4 }, { 5248, 10, -3 }, { 61682, 10, -4 }, { -802, 10, -4 }, { 6667, 10, -4 }, { 12703, 10, -4 }, { -18804, 10, -4 }, { 20589, 10, -4 }, { -30835, 10, -4 }, { 26889, 10, -4 }, { -5447, 10, -4 }, { 23168, 10, -4 }, { -51557, 10, -4 }, { 33368, 10, -4 }, { 42595, 10, -4 }, { -63277, 10, -4 }, { -66613, 10, -4 }, { -70829, 10, -4 }, { -77502, 10, -4 }, { -81718, 10, -4 }, { -85054, 10, -4 }, { 56733, 10, -4 }, { 45581, 10, -4 }, { 22905, 10, -4 }, { -8061, 10, -4 }, { 2034, 10, -4 }, { 39074, 10, -4 }, { 33367, 10, -4 }, { 4993, 10, -3 }, { 64801, 10, -4 }, { -15523, 10, -4 }, { 39097, 10, -4 }, { 58311, 10, -4 }, { 47661, 10, -4 }, { 6164, 10, -3 }, { 71995, 10, -4 }, { 12707, 10, -4 }, { 2673, 10, -4 }, { 18669, 10, -4 }, { -13941, 10, -4 }, { -2279, 10, -3 }, { 13965, 10, -4 }, { 27926, 10, -4 }, { -11868, 10, -4 }, { 3062, 10, -4 }, { -11297, 10, -4 }, { -36952, 10, -4 }, { 14248, 10, -4 }, { -50341, 10, -4 }, { -53171, 10, -4 }, { 33926, 10, -4 }, { 51948, 10, -4 }, { -6084, 10, -3 }, { -6832, 10, -3 }, { -80105, 10, -4 }, { -87597, 10, -4 }, { -93533, 10, -4 } }, y { { -18709, 10, -4 }, { -26027, 10, -4 }, { 28683, 10, -4 }, { -15849, 10, -4 }, { 40499, 10, -4 }, { -2637, 10, -4 }, { 1545, 10, -3 }, { -10616, 10, -4 }, { -605, 10, -3 }, { -15484, 10, -4 }, { -8646, 10, -4 }, { -132, 10, -2 }, { 408, 10, -4 }, { 4341, 10, -4 }, { -2181, 10, -3 }, { -27394, 10, -4 }, { 9284, 10, -4 }, { 2721, 10, -4 }, { -31558, 10, -4 }, { -35245, 10, -4 }, { 18692, 10, -4 }, { -16359, 10, -4 }, { -24671, 10, -4 }, { 1678, 10, -4 }, { 24756, 10, -4 }, { -3931, 10, -4 }, { 3557, 10, -3 }, { -36476, 10, -4 }, { 4186, 10, -3 }, { -16985, 10, -4 }, { 51258, 10, -4 }, { 50039, 10, -4 }, { -7625, 10, -4 }, { 2, 10, -2 }, { -6758, 10, -4 }, { 8895, 10, -4 }, { 1936, 10, -4 }, { 9763, 10, -4 }, { -8262, 10, -4 }, { -4588, 10, -4 }, { -594, 10, -3 }, { -7019, 10, -4 }, { 6727, 10, -4 }, { -14476, 10, -4 }, { -27492, 10, -4 }, { -33811, 10, -4 }, { -24288, 10, -4 }, { 15865, 10, -4 }, { 999, 10, -3 }, { -26759, 10, -4 }, { -40377, 10, -4 }, { -46016, 10, -4 }, { -32385, 10, -4 }, { -34048, 10, -4 }, { -22279, 10, -4 }, { -27006, 10, -4 }, { -6236, 10, -4 }, { 8616, 10, -4 }, { 29652, 10, -4 }, { 19373, 10, -4 }, { -32366, 10, -4 }, { -41803, 10, -4 }, { -43498, 10, -4 }, { -10984, 10, -4 }, { 39982, 10, -4 }, { -20834, 10, -4 }, { -2566, 10, -3 }, { 58066, 10, -4 }, { 54964, 10, -4 }, { -392, 10, -4 }, { -12789, 10, -4 }, { 14984, 10, -4 }, { 2616, 10, -4 }, { 16532, 10, -4 } }, z { { 12411, 10, -4 }, { 3907, 10, -4 }, { -7897, 10, -4 }, { -13923, 10, -4 }, { -9314, 10, -4 }, { 15203, 10, -4 }, { -491, 10, -3 }, { -5597, 10, -4 }, { 8196, 10, -4 }, { -2457, 10, -4 }, { 7231, 10, -4 }, { 1889, 10, -3 }, { 14698, 10, -4 }, { 834, 10, -4 }, { -1438, 10, -3 }, { 3671, 10, -4 }, { 5224, 10, -4 }, { 549, 10, -4 }, { -20037, 10, -4 }, { -8387, 10, -4 }, { -2994, 10, -4 }, { -2092, 10, -4 }, { 2629, 10, -3 }, { -414, 10, -3 }, { -13091, 10, -4 }, { 3131, 10, -4 }, { -4798, 10, -4 }, { -4722, 10, -4 }, { 6857, 10, -4 }, { -1374, 10, -4 }, { 968, 10, -3 }, { -449, 10, -4 }, { -2061, 10, -4 }, { 8993, 10, -4 }, { -13754, 10, -4 }, { 8353, 10, -4 }, { -14397, 10, -4 }, { -3342, 10, -4 }, { -6145, 10, -4 }, { 15645, 10, -4 }, { 26445, 10, -4 }, { 19227, 10, -4 }, { 2301, 10, -3 }, { -21875, 10, -4 }, { -11276, 10, -4 }, { 9526, 10, -4 }, { 10238, 10, -4 }, { 11583, 10, -4 }, { -4078, 10, -4 }, { -27981, 10, -4 }, { -24378, 10, -4 }, { -6426, 10, -4 }, { -10754, 10, -4 }, { 20648, 10, -4 }, { 2987, 10, -3 }, { 3521, 10, -3 }, { -9818, 10, -4 }, { -11678, 10, -4 }, { -20343, 10, -4 }, { -1919, 10, -3 }, { -1257, 10, -3 }, { -9072, 10, -4 }, { 1276, 10, -4 }, { -15477, 10, -4 }, { 12658, 10, -4 }, { 8821, 10, -4 }, { -7874, 10, -4 }, { 1805, 10, -3 }, { -2674, 10, -4 }, { 18178, 10, -4 }, { -2244, 10, -3 }, { 16962, 10, -4 }, { -23503, 10, -4 }, { -3842, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", 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