PC-Compounds ::= { { id { id cid 69872806 }, 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 }, element { 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, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 5, 11, 12, 13, 19, 20, 50, 22, 24, 6, 7, 29, 8, 30, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 14, 15, 40, 41, 42, 43, 44, 45, 16, 46, 17, 47, 18, 48, 18, 49, 19, 21, 22, 23, 51, 52, 24, 25, 26, 27, 53, 28, 54, 28, 55, 56 }, order { 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, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 13454, 10, -4 }, { -46026, 10, -4 }, { 18701, 10, -4 }, { 53165, 10, -4 }, { -52754, 10, -4 }, { -67567, 10, -4 }, { -45889, 10, -4 }, { -74747, 10, -4 }, { -53097, 10, -4 }, { -6794, 10, -3 }, { -31091, 10, -4 }, { -5214, 10, -3 }, { -47788, 10, -4 }, { 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10, -4 }, { 25158, 10, -4 }, { -7788, 10, -4 }, { -19853, 10, -4 }, { 177, 10, -3 }, { -2583, 10, -4 }, { -14723, 10, -4 }, { -4312, 10, -4 }, { -16452, 10, -4 }, { -11248, 10, -4 }, { -13046, 10, -4 }, { -2247, 10, -4 }, { 818, 10, -3 }, { -11616, 10, -4 }, { 8953, 10, -4 }, { -1103, 10, -4 }, { 19384, 10, -4 }, { -329, 10, -4 }, { 1991, 10, -3 }, { 1004, 10, -3 }, { -4212, 10, -4 }, { -6622, 10, -4 }, { 811, 10, -3 }, { 21156, 10, -4 }, { 14101, 10, -4 }, { 13108, 10, -4 }, { 6293, 10, -4 }, { 19025, 10, -4 }, { 33546, 10, -4 }, { 30722, 10, -4 }, { 31074, 10, -4 }, { -18882, 10, -4 }, { -25583, 10, -4 }, { -24791, 10, -4 }, { 205, 10, -3 }, { 11776, 10, -4 }, { -4071, 10, -4 }, { 287, 10, -3 }, { -18921, 10, -4 }, { -419, 10, -4 }, { -21852, 10, -4 }, { 4536, 10, -4 }, { 15772, 10, -4 }, { -2016, 10, -3 }, { 27163, 10, -4 }, { -7939, 10, -4 }, { 27984, 10, -4 }, { 10372, 10, -4 } }, z { { 10728, 10, -4 }, { -8709, 10, -4 }, { -1227, 10, -4 }, { 9603, 10, -4 }, { 2249, 10, -4 }, { 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"24 0.31", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.55", "4 -0.62", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.5", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 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 { "8", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 acceptor", "6 11 14 15 16 17 18 rings", "6 23 24 25 26 27 28 rings", "6 4 20 21 22 23 24 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }