PC-Compounds ::= { { id { id cid 60186796 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 25, 65, 26, 31, 35, 9, 33, 16, 17, 18, 15, 22, 26, 21, 24, 28, 26, 32, 64, 34, 11, 12, 14, 15, 16, 38, 39, 17, 40, 41, 18, 19, 20, 42, 21, 23, 43, 44, 45, 46, 47, 48, 49, 50, 20, 51, 52, 53, 54, 22, 25, 55, 24, 27, 29, 56, 57, 30, 58, 59, 60, 61, 31, 62, 31, 63, 33, 34, 36, 37, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, double, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 6, top 25, bottom 21, below 55, 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 }, conformers { { x { { 10008, 10, -4 }, { 22594, 10, -4 }, { -71363, 10, -4 }, { 67164, 10, -4 }, { 2077, 10, -4 }, { 9504, 10, -4 }, { -26167, 10, -4 }, { 31355, 10, -4 }, { 66061, 10, -4 }, { -5441, 10, -4 }, { -9193, 10, -4 }, { -2364, 10, -4 }, { 3634, 10, -4 }, { -16687, 10, -4 }, { 7218, 10, -4 }, { 736, 10, -4 }, { 7033, 10, -4 }, { 10911, 10, -4 }, { -5192, 10, -4 }, { 7801, 10, -4 }, { -14322, 10, -4 }, { -1208, 10, -4 }, { -30669, 10, -4 }, { -36303, 10, -4 }, { -77, 10, -4 }, { 21438, 10, -4 }, { -39171, 10, -4 }, { -27872, 10, -4 }, { -49906, 10, -4 }, { -52791, 10, -4 }, { -58072, 10, -4 }, { 45381, 10, -4 }, { 54783, 10, -4 }, { 5296, 10, -3 }, { 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10, -4 }, { 20072, 10, -4 }, { 25664, 10, -4 }, { 26161, 10, -4 }, { -19779, 10, -4 }, { -12443, 10, -4 }, { -12614, 10, -4 }, { 39954, 10, -4 }, { 36865, 10, -4 }, { 29985, 10, -4 } }, z { { -15939, 10, -4 }, { 9702, 10, -4 }, { 8044, 10, -4 }, { 784, 10, -3 }, { -1846, 10, -4 }, { -2519, 10, -4 }, { -57, 10, -3 }, { 4043, 10, -4 }, { 1105, 10, -4 }, { -4214, 10, -4 }, { -14671, 10, -4 }, { 9293, 10, -4 }, { -7442, 10, -4 }, { -2371, 10, -4 }, { -9488, 10, -4 }, { -15093, 10, -4 }, { 8021, 10, -4 }, { -2488, 10, -4 }, { 1997, 10, -4 }, { -2586, 10, -4 }, { -2473, 10, -4 }, { -3948, 10, -4 }, { 39, 10, -3 }, { 1268, 10, -4 }, { -17213, 10, -4 }, { 4119, 10, -4 }, { 2417, 10, -4 }, { 205, 10, -4 }, { 3774, 10, -4 }, { 4945, 10, -4 }, { 5567, 10, -4 }, { 422, 10, -3 }, { 9637, 10, -4 }, { -949, 10, -4 }, { 8559, 10, -4 }, { 16662, 10, -4 }, { -7998, 10, -4 }, { -12549, 10, -4 }, { -24668, 10, -4 }, { 16411, 10, -4 }, { 13861, 10, -4 }, { -17824, 10, -4 }, { -9151, 10, -4 }, { -20095, 10, -4 }, { -22333, 10, -4 }, { -18909, 10, -4 }, { 5523, 10, -4 }, { 17893, 10, -4 }, { -8743, 10, -4 }, { 7534, 10, -4 }, { -1971, 10, -4 }, { 12304, 10, -4 }, { 4641, 10, -4 }, { -9623, 10, -4 }, { 4326, 10, -4 }, { -19879, 10, -4 }, { -25542, 10, -4 }, { 2151, 10, -4 }, { -9242, 10, -4 }, { 2036, 10, -4 }, { 852, 10, -3 }, { 4221, 10, -4 }, { 6461, 10, -4 }, { 6052, 10, -4 }, { -24472, 10, -4 }, { 10567, 10, -4 }, { -1065, 10, -4 }, { 16825, 10, -4 }, { 9531, 10, -4 }, { 23932, 10, -4 }, { 22072, 10, -4 }, { -856, 10, -4 }, { -14105, 10, -4 }, { -14732, 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 "039660AC00000001" }, { 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 { 1003952, 10, -4 } }, { urn { label "Feature", name "Self Overlap", 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"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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 8 donor", "1 9 acceptor", "5 4 9 32 33 34 rings", "5 7 14 21 23 24 rings", "6 23 24 27 29 30 31 rings", "6 5 10 11 12 16 17 rings", "6 6 10 14 15 21 22 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 2 } } }