PC-Compounds ::= { { id { id cid 60193988 }, 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 }, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 32, 22, 66, 21, 31, 37, 9, 13, 19, 15, 16, 21, 14, 20, 49, 9, 10, 11, 12, 38, 39, 15, 40, 41, 16, 42, 43, 14, 17, 14, 22, 44, 45, 46, 47, 48, 20, 25, 21, 23, 24, 50, 29, 51, 52, 28, 53, 54, 26, 55, 56, 27, 57, 58, 30, 59, 27, 60, 61, 62, 63, 31, 64, 32, 33, 31, 65, 34, 35, 67, 36, 68, 36, 69, 70, 71, 72, 73 }, order { 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, double, 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, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 22, below 44, 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 }, conformers { { x { { -48883, 10, -4 }, { -27648, 10, -4 }, { 31998, 10, -4 }, { 47981, 10, -4 }, { -27303, 10, -4 }, { 15053, 10, -4 }, { -175, 10, -4 }, { -4306, 10, -4 }, { -19318, 10, -4 }, { -4088, 10, -4 }, { 319, 10, -3 }, { 1142, 10, -4 }, { -22557, 10, -4 }, { -7521, 10, -4 }, { 9483, 10, -4 }, { 7227, 10, -4 }, { 14447, 10, -4 }, { 34359, 10, -4 }, { -41475, 10, -4 }, { 13241, 10, -4 }, { 2713, 10, -3 }, { -27614, 10, -4 }, { 30211, 10, -4 }, { 49451, 10, -4 }, { 27481, 10, -4 }, { 43139, 10, -4 }, { 52488, 10, -4 }, { 24273, 10, -4 }, { -47865, 10, -4 }, { 38609, 10, -4 }, { 37005, 10, -4 }, { -51265, 10, -4 }, { -50381, 10, -4 }, { -57182, 10, -4 }, { -56298, 10, -4 }, { 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}, { 16362, 10, -4 }, { 2142, 10, -3 }, { -18506, 10, -4 }, { 30456, 10, -4 }, { -8449, 10, -4 }, { -31955, 10, -4 }, { 2965, 10, -3 }, { -28304, 10, -4 }, { 43111, 10, -4 }, { 31555, 10, -4 }, { -13318, 10, -4 }, { 50685, 10, -4 }, { 46392, 10, -4 }, { -40349, 10, -4 }, { 4679, 10, -4 }, { -21577, 10, -4 }, { -34907, 10, -4 }, { 7339, 10, -4 }, { 14192, 10, -4 }, { 19511, 10, -4 }, { 26364, 10, -4 }, { 29024, 10, -4 }, { -5634, 10, -3 }, { 829, 10, -3 }, { -714, 10, -3 }, { 17802, 10, -4 }, { 4406, 10, -4 }, { 1253, 10, -4 }, { 6663, 10, -4 }, { -29127, 10, -4 }, { 24001, 10, -4 }, { 8859, 10, -4 }, { 25215, 10, -4 }, { 27808, 10, -4 }, { -43754, 10, -4 }, { 21535, 10, -4 }, { -16251, 10, -4 }, { -10573, 10, -4 }, { -25264, 10, -4 }, { -25111, 10, -4 }, { 40681, 10, -4 }, { 49377, 10, -4 }, { 27571, 10, -4 }, { 26033, 10, -4 }, { -2958, 10, -4 }, { 61516, 10, -4 }, { 47605, 10, -4 }, { 48244, 10, -4 }, { 51769, 10, -4 }, { -50628, 10, -4 }, { -17444, 10, -4 }, { -45714, 10, -4 }, { 12253, 10, -4 }, { 21579, 10, -4 }, { 3377, 10, -3 }, { 38501, 10, -4 }, { -61109, 10, -4 }, { -618, 10, -2 }, { -57078, 10, -4 } }, z { { 19871, 10, -4 }, { 11774, 10, -4 }, { -15901, 10, -4 }, { 1971, 10, -4 }, { -2874, 10, -4 }, { -5828, 10, -4 }, { 953, 10, -4 }, { -8664, 10, -4 }, { -13045, 10, -4 }, { 3794, 10, -4 }, { -2068, 10, -3 }, { -4971, 10, -4 }, { -994, 10, -4 }, { -1503, 10, -4 }, { 6181, 10, -4 }, { -18107, 10, -4 }, { -3815, 10, -4 }, { 718, 10, -3 }, { -6635, 10, -4 }, { -137, 10, -4 }, { -5918, 10, -4 }, { 12453, 10, -4 }, { 14772, 10, -4 }, { 4955, 10, -4 }, { -5504, 10, -4 }, { 17616, 10, -4 }, { 6454, 10, -4 }, { 1855, 10, -4 }, { -2961, 10, -4 }, { -3518, 10, -4 }, { 101, 10, -4 }, { 10301, 10, -4 }, { -12848, 10, -4 }, { 13679, 10, -4 }, { -9472, 10, -4 }, { 3792, 10, -4 }, { 5672, 10, -4 }, { -14985, 10, -4 }, { -2257, 10, -3 }, { 2453, 10, -4 }, { 12876, 10, -4 }, { -23305, 10, -4 }, { -29746, 10, -4 }, { -9253, 10, -4 }, { 13971, 10, -4 }, { 9787, 10, -4 }, { -26671, 10, -4 }, { -1706, 10, -3 }, { 3501, 10, -4 }, { 13248, 10, -4 }, { -1623, 10, -4 }, { -17337, 10, -4 }, { 14728, 10, -4 }, { 20808, 10, -4 }, { 24111, 10, -4 }, { 8857, 10, -4 }, { -461, 10, -3 }, { 12866, 10, -4 }, { -8313, 10, -4 }, { 17871, 10, -4 }, { 27323, 10, -4 }, { 8897, 10, -4 }, { -2797, 10, -4 }, { 4673, 10, -4 }, { -4845, 10, -4 }, { 20397, 10, -4 }, { -23226, 10, -4 }, { 24007, 10, -4 }, { -1717, 10, -3 }, { 6422, 10, -4 }, { 6731, 10, -4 }, { -2162, 10, -4 }, { 15407, 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 "03967CC400000001" }, { 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 { 1042223, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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"2019.06.18" }, value fvec { { 72162, 10, -2 }, { 1282, 10, -2 }, { 842, 10, -2 }, { 151, 10, -2 }, { 1178, 10, -2 }, { 118, 10, -2 }, { -9, 10, -2 }, { -885, 10, -2 }, { 344, 10, -2 }, { -1611, 10, -2 }, { 317, 10, -2 }, { 64, 10, -2 }, { -108, 10, -2 }, { 158, 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 { 1576545, 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 { 3958, 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, 102, 81, 109, 11, 33, 51, 22, 74, 86, 71, 58, 89, 87, 111, 45, 14, 62, 76, 29, 112, 31, 85, 113, 98, 69, 9, 7, 91, 23, 48, 17, 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"Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 86, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "5 18 23 24 26 27 rings", "5 7 12 14 17 20 rings", "6 17 20 25 28 30 31 rings", "6 29 32 33 34 35 36 rings", "6 5 8 9 12 13 14 rings", "6 6 8 10 11 15 16 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }