PC-Compounds ::= { { id { id cid 60194010 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 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, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 35, 18, 21, 69, 32, 38, 9, 13, 18, 15, 16, 24, 14, 20, 28, 9, 10, 11, 12, 39, 40, 14, 17, 15, 41, 42, 16, 43, 44, 14, 21, 45, 46, 47, 48, 49, 20, 27, 19, 22, 23, 50, 29, 51, 52, 25, 53, 54, 26, 55, 56, 31, 57, 58, 26, 59, 60, 61, 62, 30, 63, 64, 65, 66, 32, 67, 32, 68, 33, 34, 35, 70, 36, 71, 37, 37, 72, 73, 74, 75, 76 }, order { single, double, 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, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 21, below 45, 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 }, conformers { { x { { -70633, 10, -4 }, { -18925, 10, -4 }, { 16027, 10, -4 }, { 63511, 10, -4 }, { 2835, 10, -4 }, { -21389, 10, -4 }, { 372, 10, -2 }, { 3439, 10, -4 }, { -1655, 10, -4 }, { 1818, 10, -3 }, { 1, 10, -1 }, { -4315, 10, -4 }, { 17531, 10, -4 }, { 2406, 10, -3 }, { -9364, 10, -4 }, { -19013, 10, -4 }, { 28235, 10, -4 }, { -6747, 10, -4 }, { -1617, 10, -4 }, { 4002, 10, -3 }, { 22728, 10, -4 }, { -11407, 10, -4 }, { -454, 10, -4 }, { -32542, 10, -4 }, { -19268, 10, -4 }, { -8794, 10, -4 }, { 28516, 10, -4 }, { 46719, 10, -4 }, { 52024, 10, -4 }, { 40441, 10, -4 }, { -45358, 10, -4 }, { 52023, 10, -4 }, { -52191, 10, -4 }, { -50403, 10, -4 }, { -64068, 10, -4 }, { -62282, 10, -4 }, { -69113, 10, -4 }, { 75048, 10, -4 }, { 228, 10, -3 }, { -12561, 10, -4 }, { -2474, 10, -4 }, { 10257, 10, -4 }, { 567, 10, -4 }, { -3793, 10, -4 }, { 19635, 10, -4 }, { -11682, 10, -4 }, { -5222, 10, -4 }, { -22277, 10, -4 }, { -24974, 10, -4 }, { 7879, 10, -4 }, { 20825, 10, -4 }, { 33469, 10, -4 }, { -17946, 10, -4 }, { -5777, 10, -4 }, { 9955, 10, -4 }, { -4283, 10, -4 }, { -30233, 10, -4 }, { -34274, 10, -4 }, { -23813, 10, -4 }, { -27237, 10, -4 }, { -13226, 10, -4 }, { -2509, 10, -4 }, { 19594, 10, -4 }, { 52987, 10, -4 }, { 416, 10, -2 }, { 52837, 10, -4 }, { 60744, 10, -4 }, { 4057, 10, -3 }, { 19405, 10, -4 }, { -48384, 10, -4 }, { -45222, 10, -4 }, { -66217, 10, -4 }, { -78362, 10, -4 }, { 83245, 10, -4 }, { 73627, 10, -4 }, { 78111, 10, -4 } }, y { { -20119, 10, -4 }, { 26261, 10, -4 }, { 39491, 10, -4 }, { -32616, 10, -4 }, { 18795, 10, -4 }, { -21489, 10, -4 }, { 6485, 10, -4 }, { -6578, 10, -4 }, { 6463, 10, -4 }, { -4666, 10, -4 }, { -18535, 10, -4 }, { -8811, 10, -4 }, { 21002, 10, -4 }, { 7856, 10, -4 }, { -28606, 10, -4 }, { -12741, 10, -4 }, { -13991, 10, -4 }, { 27851, 10, -4 }, { 40087, 10, -4 }, { -6722, 10, -4 }, { 27211, 10, -4 }, { 51724, 10, -4 }, { 37537, 10, -4 }, { -3058, 10, -3 }, { 51985, 10, -4 }, { 48395, 10, -4 }, { -27896, 10, -4 }, { 17264, 10, -4 }, { -12673, 10, -4 }, { -33978, 10, -4 }, { -23144, 10, -4 }, { -26462, 10, -4 }, { -25109, 10, -4 }, { -14295, 10, -4 }, { -18225, 10, -4 }, { -7413, 10, -4 }, { -9375, 10, -4 }, { -24383, 10, -4 }, { 7042, 10, -4 }, { 6351, 10, -4 }, { -14837, 10, -4 }, { -23946, 10, -4 }, { -16815, 10, -4 }, { 79, 10, -4 }, { 2765, 10, -3 }, { -35479, 10, -4 }, { -3469, 10, -3 }, { -17405, 10, -4 }, { -3619, 10, -4 }, { 43555, 10, -4 }, { 20756, 10, -4 }, { 29212, 10, -4 }, { 51028, 10, -4 }, { 61103, 10, -4 }, { 38003, 10, -4 }, { 27635, 10, -4 }, { -37451, 10, -4 }, { -36879, 10, -4 }, { 61751, 10, -4 }, { 44462, 10, -4 }, { 44996, 10, -4 }, { 57114, 10, -4 }, { -33961, 10, -4 }, { 15248, 10, -4 }, { 2674, 10, -3 }, { 17798, 10, -4 }, { -6387, 10, -4 }, { -44695, 10, -4 }, { 43279, 10, -4 }, { -31964, 10, -4 }, { -12699, 10, -4 }, { -531, 10, -4 }, { -4019, 10, -4 }, { -30909, 10, -4 }, { -16962, 10, -4 }, { -19824, 10, -4 } }, z { { 23022, 10, -4 }, { -4575, 10, -4 }, { -22366, 10, -4 }, { 11893, 10, -4 }, { -8058, 10, -4 }, { -806, 10, -3 }, { -1031, 10, -4 }, { -7758, 10, -4 }, { -1485, 10, -3 }, { -4553, 10, -4 }, { -17447, 10, -4 }, { 5479, 10, -4 }, { -7364, 10, -4 }, { -4514, 10, -4 }, { -123, 10, -2 }, { 348, 10, -3 }, { -4, 10, -2 }, { -3402, 10, -4 }, { 3559, 10, -4 }, { 1583, 10, -4 }, { -20332, 10, -4 }, { 1931, 10, -4 }, { 18629, 10, -4 }, { -5644, 10, -4 }, { 14961, 10, -4 }, { 25345, 10, -4 }, { 203, 10, -3 }, { 628, 10, -4 }, { 565, 10, -3 }, { 6109, 10, -4 }, { -2974, 10, -4 }, { 7858, 10, -4 }, { 9028, 10, -4 }, { -12504, 10, -4 }, { 115, 10, -2 }, { -10033, 10, -4 }, { 1969, 10, -4 }, { 13509, 10, -4 }, { -25082, 10, -4 }, { -158, 10, -2 }, { -27194, 10, -4 }, { -19701, 10, -4 }, { 11221, 10, -4 }, { 11898, 10, -4 }, { 1031, 10, -4 }, { -20533, 10, -4 }, { -4162, 10, -4 }, { 12872, 10, -4 }, { 2261, 10, -4 }, { -474, 10, -4 }, { -28975, 10, -4 }, { -19953, 10, -4 }, { -6818, 10, -4 }, { 989, 10, -4 }, { 22006, 10, -4 }, { 21388, 10, -4 }, { 2608, 10, -4 }, { -14473, 10, -4 }, { 1686, 10, -3 }, { 14811, 10, -4 }, { 3475, 10, -3 }, { 27518, 10, -4 }, { 8, 10, -2 }, { 9353, 10, -4 }, { 2343, 10, -4 }, { -8411, 10, -4 }, { 6895, 10, -4 }, { 7934, 10, -4 }, { -30658, 10, -4 }, { 16549, 10, -4 }, { -21924, 10, -4 }, { -17457, 10, -4 }, { 3895, 10, -4 }, { 16694, 10, -4 }, { 21439, 10, -4 }, { 4032, 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 "03967CDA00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7422, 10, -1 }, { 1447, 10, -2 }, { 733, 10, -2 }, { 178, 10, -2 }, { 671, 10, -2 }, { 1127, 10, -2 }, { -16, 10, -2 }, { -2021, 10, -2 }, { -663, 10, -2 }, { 77, 10, -2 }, { -266, 10, -2 }, { 6, 10, -1 }, { 122, 10, -2 }, { -249, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1619613, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4088, 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 { 3, 115, 82, 135, 120, 31, 63, 38, 98, 69, 117, 44, 53, 134, 110, 62, 114, 49, 119, 139, 112, 122, 137, 86, 123, 106, 125, 127, 94, 109, 56, 28, 34, 89, 113, 67, 95, 13, 55, 60, 35, 133, 91, 6, 74, 43, 118, 58, 36, 17, 107, 4, 21, 128, 66, 121, 140, 61, 45, 87, 54, 47, 132, 52, 85, 108, 75, 32, 33, 8, 96, 46, 116, 72, 77, 37, 78, 9, 84, 76, 136, 59, 103, 64, 48, 65, 18, 68, 50, 124, 131, 29, 111, 41, 14, 101, 100, 71, 25, 130, 105, 80, 97, 26, 70, 93, 99, 126, 90, 102, 138, 92, 10, 57, 23, 129, 2, 73, 19, 88, 24, 15, 22, 5, 7, 20, 27, 40, 104, 30, 79, 83, 16, 81, 1, 39, 51, 42, 11, 12 } } } } }, 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 { "39", "1 -0.19", "10 -0.18", "13 0.48", "14 -0.33", "15 0.27", "16 0.27", "18 0.57", "19 0.06", "2 -0.57", "20 -0.15", "21 0.28", "24 0.41", "27 -0.15", "28 0.26", "29 -0.15", "3 -0.68", "30 -0.15", "31 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bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }