PC-Compounds ::= { { id { id cid 60193995 }, 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 }, element { o, o, o, n, 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, 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, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 23, 66, 28, 31, 35, 9, 13, 15, 14, 22, 27, 17, 18, 28, 32, 33, 34, 9, 10, 11, 12, 36, 37, 14, 19, 17, 38, 39, 18, 40, 41, 14, 23, 42, 16, 43, 44, 20, 21, 45, 46, 47, 48, 49, 22, 26, 24, 50, 51, 25, 52, 53, 29, 54, 55, 25, 56, 57, 58, 59, 30, 60, 61, 62, 63, 32, 31, 64, 31, 65, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 23, bottom 14, below 42, 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 }, conformers { { x { { 42179, 10, -4 }, { -53355, 10, -4 }, { 766, 10, -3 }, { 17771, 10, -4 }, { 25483, 10, -4 }, { -3218, 10, -3 }, { -66467, 10, -4 }, { -4082, 10, -4 }, { 4099, 10, -4 }, { 5637, 10, -4 }, { -11854, 10, -4 }, { -14492, 10, -4 }, { 26561, 10, -4 }, { 19318, 10, -4 }, { 1804, 10, -3 }, { 31224, 10, -4 }, { -23266, 10, -4 }, { -25548, 10, -4 }, { 3478, 10, -4 }, { 33677, 10, -4 }, { 31912, 10, -4 }, { 16067, 10, -4 }, { 31782, 10, -4 }, { 44591, 10, -4 }, { 43377, 10, -4 }, { -7887, 10, -4 }, { 39748, 10, -4 }, { -46048, 10, -4 }, { 17805, 10, -4 }, { -63, 10, -2 }, { 6372, 10, -4 }, { -52212, 10, -4 }, { -70069, 10, -4 }, { -73925, 10, -4 }, { 20906, 10, -4 }, { -164, 10, -3 }, { 5031, 10, -4 }, { -16269, 10, -4 }, { -5155, 10, -4 }, { -9524, 10, -4 }, { -19264, 10, -4 }, { 35291, 10, -4 }, { 16392, 10, -4 }, { 9942, 10, -4 }, { 3975, 10, -3 }, { -28608, 10, -4 }, { -1945, 10, -3 }, { -2155, 10, -3 }, { -32755, 10, -4 }, { 24653, 10, -4 }, { 36773, 10, -4 }, { 33637, 10, -4 }, { 22599, 10, -4 }, { 24094, 10, -4 }, { 35979, 10, -4 }, { 54476, 10, -4 }, { 43507, 10, -4 }, { 41493, 10, -4 }, { 52727, 10, -4 }, { -17896, 10, -4 }, { 4211, 10, -3 }, { 45431, 10, -4 }, { 42362, 10, -4 }, { 27888, 10, -4 }, { -1512, 10, -3 }, { 45483, 10, -4 }, { -48045, 10, -4 }, { -49849, 10, -4 }, { -80786, 10, -4 }, { -67901, 10, -4 }, { -64892, 10, -4 }, { -71387, 10, -4 }, { -84716, 10, -4 }, { -71863, 10, -4 }, { 20059, 10, -4 }, { 25895, 10, -4 }, { 26772, 10, -4 } }, y { { -14895, 10, -4 }, { -744, 10, -3 }, { 62047, 10, -4 }, { -17796, 10, -4 }, { 18398, 10, -4 }, { 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-54035, 10, -4 }, { -40803, 10, -4 }, { 25671, 10, -4 }, { 22794, 10, -4 }, { 11958, 10, -4 }, { 29161, 10, -4 }, { 45272, 10, -4 }, { 49258, 10, -4 }, { -14385, 10, -4 }, { -8311, 10, -4 }, { -25035, 10, -4 }, { 2858, 10, -4 }, { 5565, 10, -4 }, { 7849, 10, -4 }, { -17499, 10, -4 }, { -19152, 10, -4 }, { -31126, 10, -4 }, { 77796, 10, -4 }, { 67063, 10, -4 }, { 62286, 10, -4 } }, z { { -24449, 10, -4 }, { -15021, 10, -4 }, { 1041, 10, -3 }, { -707, 10, -3 }, { -2368, 10, -4 }, { -6732, 10, -4 }, { 601, 10, -3 }, { -6918, 10, -4 }, { -12285, 10, -4 }, { -4397, 10, -4 }, { 613, 10, -3 }, { -17805, 10, -4 }, { -8809, 10, -4 }, { -531, 10, -3 }, { 6618, 10, -4 }, { 9666, 10, -4 }, { 4095, 10, -4 }, { -19496, 10, -4 }, { -487, 10, -4 }, { 1069, 10, -4 }, { 23806, 10, -4 }, { 614, 10, -4 }, { -23214, 10, -4 }, { 8558, 10, -4 }, { 23214, 10, -4 }, { 2343, 10, -4 }, { -1314, 10, -4 }, { -5767, 10, -4 }, { 4242, 10, -4 }, { 5988, 10, -4 }, { 6898, 10, -4 }, { 7558, 10, -4 }, { 7084, 10, -4 }, { 15972, 10, -4 }, { 1117, 10, -3 }, { -11051, 10, -4 }, { -23184, 10, -4 }, { 10212, 10, -4 }, { 13931, 10, -4 }, { -27444, 10, -4 }, { -1519, 10, -3 }, { -23, 10, -2 }, { 13909, 10, -4 }, { 8072, 10, -4 }, { 857, 10, -3 }, { 13538, 10, -4 }, { 1444, 10, -4 }, { -23199, 10, -4 }, { -26936, 10, -4 }, { 446, 10, -4 }, { -9132, 10, -4 }, { 31343, 10, -4 }, { 26397, 10, -4 }, { -30717, 10, -4 }, { -25596, 10, -4 }, { 4718, 10, -4 }, { 7315, 10, -4 }, { 29765, 10, -4 }, { 26521, 10, -4 }, { 1776, 10, -4 }, { 9144, 10, -4 }, { -4607, 10, -4 }, { -7663, 10, -4 }, { 4852, 10, -4 }, { 8118, 10, -4 }, { -3358, 10, -3 }, { 15573, 10, -4 }, { 9543, 10, -4 }, { 5181, 10, -4 }, { 17061, 10, -4 }, { -221, 10, -4 }, { 26224, 10, -4 }, { 14561, 10, -4 }, { 14807, 10, -4 }, { 14078, 10, -4 }, { 142, 10, -3 }, { 18961, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval 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value fval { 3827, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 10, 38, 18, 19, 13, 11, 3, 17, 39, 5, 14, 23, 24, 34, 9, 6, 12, 2, 40, 8, 27, 20, 32, 31, 30, 35, 21, 26, 4, 29, 15, 33, 28, 22, 7, 25, 16, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.68", "10 -0.18", "13 0.45", "14 -0.33", "15 0.27", "17 0.3", "18 0.3", "2 -0.57", "22 -0.15", "23 0.28", "26 -0.15", "27 0.26", "28 0.57", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.33", "33 0.27", "34 0.27", "35 0.28", "4 -0.81", "5 0.05", "6 -0.66", "60 0.15", "64 0.15", "65 0.15", "66 0.4", "7 -0.81", "8 0.18", "9 0.27" } }, { urn { label "Count", name "Effective 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