PC-Compounds ::= { { id { id cid 72677311 }, 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 }, 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, 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, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 32, 17, 20, 60, 29, 35, 9, 10, 16, 11, 13, 17, 14, 19, 46, 9, 10, 11, 12, 36, 37, 38, 39, 40, 41, 14, 15, 14, 20, 42, 19, 23, 26, 43, 44, 18, 21, 22, 45, 27, 47, 48, 24, 49, 50, 25, 51, 52, 28, 57, 25, 53, 54, 55, 56, 30, 31, 29, 58, 29, 59, 32, 61, 33, 62, 34, 34, 63, 64, 65, 66, 67 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 20, below 42, parity any, 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 }, conformers { { x { { 62946, 10, -4 }, { 6478, 10, -4 }, { -47075, 10, -4 }, { -35201, 10, -4 }, { 16582, 10, -4 }, { -10485, 10, -4 }, { -32376, 10, -4 }, { -663, 10, -4 }, { 6932, 10, -4 }, { 12425, 10, -4 }, { -4203, 10, -4 }, { -12984, 10, -4 }, { -23604, 10, -4 }, { -22934, 10, -4 }, { -16303, 10, -4 }, { 30287, 10, -4 }, { -4141, 10, -4 }, { -10814, 10, -4 }, { -28622, 10, -4 }, { -35017, 10, -4 }, { -7481, 10, -4 }, { -5591, 10, -4 }, { -1038, 10, -3 }, { 367, 10, -3 }, { -299, 10, -4 }, { 40331, 10, -4 }, { -35217, 10, -4 }, { -16881, 10, -4 }, { -29119, 10, -4 }, { 47126, 10, -4 }, { 42838, 10, -4 }, { 56427, 10, -4 }, { 52137, 10, -4 }, { 58934, 10, -4 }, { -47723, 10, -4 }, { 11114, 10, -4 }, { 1405, 10, -4 }, { 11184, 10, -4 }, { 18708, 10, -4 }, { -11393, 10, -4 }, { 4683, 10, -4 }, { -25247, 10, -4 }, { 31939, 10, -4 }, { 32336, 10, -4 }, { 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-3243, 10, -4 }, { -26825, 10, -4 }, { -6216, 10, -4 }, { -29799, 10, -4 }, { -19495, 10, -4 }, { -50719, 10, -4 }, { -3229, 10, -4 }, { -17143, 10, -4 }, { -1463, 10, -4 }, { 9183, 10, -4 }, { 1336, 10, -3 }, { 19327, 10, -4 }, { 21797, 10, -4 }, { -17383, 10, -4 }, { -41, 10, -3 }, { 4137, 10, -3 }, { -1091, 10, -4 }, { 32215, 10, -4 }, { 15364, 10, -4 }, { 60232, 10, -4 }, { 62919, 10, -4 }, { 33108, 10, -4 }, { 30255, 10, -4 }, { 56147, 10, -4 }, { 69772, 10, -4 }, { 55016, 10, -4 }, { 4821, 10, -3 }, { -32869, 10, -4 }, { -2746, 10, -3 }, { -52552, 10, -4 }, { 2463, 10, -3 }, { 7147, 10, -4 }, { -34942, 10, -4 }, { -40137, 10, -4 }, { -21807, 10, -4 }, { -44475, 10, -4 }, { -46897, 10, -4 }, { -6056, 10, -3 } }, z { { -15486, 10, -4 }, { 10015, 10, -4 }, { 5879, 10, -4 }, { -12631, 10, -4 }, { 13181, 10, -4 }, { 9351, 10, -4 }, { -3889, 10, -4 }, { 13993, 10, -4 }, { 23908, 10, -4 }, { 5625, 10, -4 }, { 19972, 10, -4 }, { 6688, 10, -4 }, { 4041, 10, -4 }, { 2441, 10, -4 }, { 2909, 10, -4 }, { 17966, 10, -4 }, { 5285, 10, -4 }, { -5601, 10, -4 }, { -373, 10, -3 }, { 13287, 10, -4 }, { -4361, 10, -4 }, { -19313, 10, -4 }, { 42, 10, -2 }, { -14461, 10, -4 }, { -26036, 10, -4 }, { 722, 10, -3 }, { -9017, 10, -4 }, { -1044, 10, -4 }, { -7546, 10, -4 }, { 721, 10, -4 }, { 3757, 10, -4 }, { -924, 10, -3 }, { -6204, 10, -4 }, { -12702, 10, -4 }, { -1918, 10, -3 }, { 32579, 10, -4 }, { 27787, 10, -4 }, { -5124, 10, -4 }, { 6828, 10, -4 }, { 28193, 10, -4 }, { 23983, 10, -4 }, { -5989, 10, -4 }, { 26236, 10, -4 }, { 22226, 10, -4 }, { -4925, 10, -4 }, { -8089, 10, -4 }, { 16922, 10, -4 }, { 21949, 10, -4 }, { 5702, 10, -4 }, { -7322, 10, -4 }, { -25346, 10, -4 }, { -1841, 10, -3 }, { -10329, 10, -4 }, { -17441, 10, -4 }, { -31902, 10, -4 }, { -32768, 10, -4 }, { 9198, 10, -4 }, { -13999, 10, -4 }, { 5, 10, -4 }, { 11907, 10, -4 }, { 3308, 10, -4 }, { 8745, 10, -4 }, { -8903, 10, -4 }, { -20459, 10, -4 }, { -28119, 10, -4 }, { -12293, 10, -4 }, { -22554, 10, -4 } }, data { 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"RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 73, 52, 14, 105, 79, 102, 108, 74, 68, 61, 76, 12, 97, 62, 31, 7, 75, 24, 104, 89, 42, 44, 38, 85, 11, 65, 66, 87, 96, 1, 47, 40, 90, 8, 30, 57, 111, 54, 110, 69, 92, 50, 59, 72, 64, 36, 83, 81, 82, 21, 101, 26, 60, 95, 78, 106, 77, 98, 55, 80, 2, 112, 56, 41, 48, 9, 53, 63, 107, 37, 46, 103, 19, 6, 84, 51, 43, 86, 49, 91, 18, 5, 13, 34, 93, 70, 20, 100, 4, 94, 25, 15, 27, 10, 99, 88, 17, 58, 16, 45, 32, 23, 39, 22, 109, 71, 28, 67, 35, 29, 33 } } } } }, 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 0.21", "11 0.3", "12 -0.16", "13 0.48", "14 -0.33", "16 0.41", "17 0.57", "18 0.06", "19 -0.15", "2 -0.57", "20 0.28", "23 -0.15", "26 -0.14", "27 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atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }