PC-Compounds ::= { { id { id cid 5282179 }, 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 }, element { o, o, o, o, o, 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, 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, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38 }, aid2 { 15, 47, 17, 48, 19, 20, 23, 56, 22, 30, 71, 31, 70, 16, 28, 29, 31, 34, 59, 34, 35, 36, 14, 15, 16, 39, 14, 17, 18, 40, 41, 42, 19, 20, 22, 43, 21, 26, 19, 23, 24, 25, 27, 24, 25, 31, 30, 44, 45, 46, 32, 49, 50, 51, 52, 53, 54, 55, 33, 33, 57, 58, 60, 61, 37, 62, 63, 38, 64, 65, 38, 66, 67, 68, 69 }, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 16, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 18, bottom 17, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 9, top 12, bottom 22, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 13, bottom 21, below 26, parity clockwise, type tetrahedral }, planar { left 24, ltop 20, lbottom 22, right 31, rtop 8, rbottom 10, parity same, type planar } }, 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 }, conformers { { x { { -1406, 10, -4 }, { 21499, 10, -4 }, { 22858, 10, -4 }, { -2689, 10, -4 }, { 37116, 10, -4 }, { -3243, 10, -3 }, { 59209, 10, -4 }, { -23959, 10, -4 }, { -17006, 10, -4 }, { -38839, 10, -4 }, { -60627, 10, -4 }, { 2679, 10, -4 }, { 24295, 10, -4 }, { 9374, 10, -4 }, { 3417, 10, -4 }, { -11711, 10, -4 }, { 30633, 10, -4 }, { 2614, 10, -3 }, { 17955, 10, -4 }, { -5579, 10, -4 }, { 43187, 10, -4 }, { -21681, 10, -4 }, { 35407, 10, -4 }, { -18261, 10, -4 }, { 4508, 10, -3 }, { 33054, 10, -4 }, { 52642, 10, -4 }, { -30107, 10, -4 }, { -771, 10, -3 }, { 56434, 10, -4 }, { -26889, 10, -4 }, { 63838, 10, -4 }, { 6575, 10, -3 }, { -48706, 10, -4 }, { -69284, 10, -4 }, { -69065, 10, -4 }, { -82373, 10, -4 }, { -82245, 10, -4 }, { 8977, 10, -4 }, { 29727, 10, -4 }, { 8595, 10, -4 }, { 3799, 10, -4 }, { -11473, 10, -4 }, { 41082, 10, -4 }, { 35519, 10, -4 }, { 24032, 10, -4 }, { -546, 10, -4 }, { 19493, 10, -4 }, { 51417, 10, -4 }, { -38073, 10, -4 }, { -30344, 10, -4 }, { -33035, 10, -4 }, { -12469, 10, -4 }, { -4354, 10, -4 }, { 953, 10, -4 }, { 38663, 10, -4 }, { 70994, 10, -4 }, { 74498, 10, -4 }, { -41064, 10, -4 }, { -51689, 10, -4 }, { -43388, 10, -4 }, { -65325, 10, -4 }, { -70903, 10, -4 }, { -70644, 10, -4 }, { -64902, 10, -4 }, { -82862, 10, -4 }, { -91014, 10, -4 }, { -90796, 10, -4 }, { -82719, 10, -4 }, { -17767, 10, -4 }, { 56441, 10, -4 } }, y { { 2744, 10, -3 }, { -15717, 10, -4 }, { 19552, 10, -4 }, { -2872, 10, -4 }, { -4266, 10, -4 }, { 11109, 10, -4 }, { -15071, 10, -4 }, { -1456, 10, -3 }, { 35634, 10, -4 }, { -8451, 10, -4 }, { -20275, 10, -4 }, { 20261, 10, -4 }, { 7056, 10, -4 }, { 9273, 10, -4 }, { 16601, 10, -4 }, { 22929, 10, -4 }, { -4659, 10, -4 }, { 5487, 10, -4 }, { 14404, 10, -4 }, { 4851, 10, -4 }, { -10516, 10, -4 }, { 12179, 10, -4 }, { -2533, 10, -4 }, { 3386, 10, -4 }, { -9735, 10, -4 }, { 231, 10, -4 }, { -17635, 10, -4 }, { 38351, 10, -4 }, { 46532, 10, -4 }, { -15773, 10, -4 }, { -6236, 10, -4 }, { -23529, 10, -4 }, { -22577, 10, -4 }, { -18612, 10, -4 }, { -849, 10, -3 }, { -31299, 10, -4 }, { -13743, 10, -4 }, { -28727, 10, -4 }, { 29054, 10, -4 }, { 16283, 10, -4 }, { 12143, 10, -4 }, { -106, 10, -4 }, { 2301, 10, -3 }, { 7669, 10, -4 }, { -8027, 10, -4 }, { 4681, 10, -4 }, { 25019, 10, -4 }, { -1852, 10, -3 }, { -18871, 10, -4 }, { 32595, 10, -4 }, { 36816, 10, -4 }, { 48775, 10, -4 }, { 56246, 10, -4 }, { 46523, 10, -4 }, { 46563, 10, -4 }, { -1374, 10, -3 }, { -2891, 10, -3 }, { -27148, 10, -4 }, { -258, 10, -3 }, { -17067, 10, -4 }, { -28219, 10, -4 }, { -257, 10, -4 }, { -4866, 10, -4 }, { -30982, 10, -4 }, { -41073, 10, -4 }, { -12046, 10, -4 }, { -8812, 10, -4 }, { -31753, 10, -4 }, { -3431, 10, -3 }, { -10235, 10, -4 }, { -6344, 10, -4 } }, z { { 17594, 10, -4 }, { -19071, 10, -4 }, { 23684, 10, -4 }, { 22415, 10, -4 }, { 23952, 10, -4 }, { -11965, 10, -4 }, { 21003, 10, -4 }, { 19807, 10, -4 }, { -5136, 10, -4 }, { 256, 10, -3 }, { -2401, 10, -4 }, { -5157, 10, -4 }, { -1012, 10, -3 }, { -13681, 10, -4 }, { 9737, 10, -4 }, { -10087, 10, -4 }, { -1849, 10, -3 }, { 4811, 10, -4 }, { 13642, 10, -4 }, { 13284, 10, -4 }, { -12079, 10, -4 }, { -6045, 10, -4 }, { 10364, 10, -4 }, { 5534, 10, -4 }, { 1875, 10, -4 }, { -3294, 10, -3 }, { -19743, 10, -4 }, { -11034, 10, -4 }, { -8077, 10, -4 }, { 764, 10, -3 }, { 9084, 10, -4 }, { -13873, 10, -4 }, { -176, 10, -4 }, { 578, 10, -3 }, { -2114, 10, -4 }, { 2202, 10, -4 }, { -7822, 10, -4 }, { -4954, 10, -4 }, { -6893, 10, -4 }, { -12689, 10, -4 }, { -24228, 10, -4 }, { -12644, 10, -4 }, { -21085, 10, -4 }, { -33382, 10, -4 }, { -397, 10, -2 }, { -37245, 10, -4 }, { 26977, 10, -4 }, { -9975, 10, -4 }, { -30461, 10, -4 }, { -623, 10, -3 }, { -21885, 10, -4 }, { -9228, 10, -4 }, { -6218, 10, -4 }, { -18514, 10, -4 }, { -1397, 10, -4 }, { 25571, 10, -4 }, { -2002, 10, -3 }, { 4367, 10, -4 }, { -538, 10, -3 }, { 16244, 10, -4 }, { 5592, 10, -4 }, { -8143, 10, -4 }, { 812, 10, -3 }, { 1306, 10, -3 }, { -429, 10, -4 }, { -18643, 10, -4 }, { -3256, 10, -4 }, { 1175, 10, -4 }, { -14377, 10, -4 }, { 25869, 10, -4 }, { 24274, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050998300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1304327, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 96614, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10622 236 17459453464858215178", "11115154 58 18186241745087823933", "11135926 11 14636020872656502698", "11297750 10 18413100662904599680", "11331351 85 18201433727677371697", "11828532 37 18042128833408179323", "12342043 65 18201994417612728376", "12422481 6 13613980872374345321", "12633046 712 17532960383262553947", "12788726 201 18041293096737301273", "13636023 51 18056754553669147345", "13782708 43 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value slist { "19", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 10 donor", "1 11 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 cation", "5 11 35 36 37 38 rings", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 25 rings", "6 21 25 27 30 32 33 rings" } } }, count { heavy-atom 38, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }