PC-Compounds ::= { { id { id cid 72678368 }, 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, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 30, 16, 20, 60, 29, 35, 9, 10, 16, 11, 13, 18, 14, 19, 44, 9, 10, 11, 12, 36, 37, 38, 39, 40, 41, 14, 15, 14, 20, 42, 19, 25, 17, 21, 22, 43, 27, 45, 46, 26, 47, 48, 23, 49, 50, 24, 51, 52, 24, 53, 54, 55, 56, 28, 57, 29, 58, 30, 31, 29, 59, 32, 33, 61, 34, 62, 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, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, 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 { { 37778, 10, -4 }, { -33831, 10, -4 }, { 33289, 10, -4 }, { -25414, 10, -4 }, { -20641, 10, -4 }, { 22105, 10, -4 }, { 1106, 10, -3 }, { -3174, 10, -4 }, { -16733, 10, -4 }, { -7752, 10, -4 }, { 8787, 10, -4 }, { -896, 10, -4 }, { 23735, 10, -4 }, { 11596, 10, -4 }, { -9453, 10, -4 }, { -32359, 10, -4 }, { -43647, 10, -4 }, { 25646, 10, -4 }, { -1653, 10, -4 }, { 2677, 10, -3 }, { -51726, 10, -4 }, { -53403, 10, -4 }, { -66126, 10, -4 }, { -64806, 10, -4 }, { -22916, 10, -4 }, { -6725, 10, -4 }, { 40486, 10, -4 }, { -28096, 10, -4 }, { -20109, 10, -4 }, { 45803, 10, -4 }, { 4892, 10, -3 }, { 59554, 10, -4 }, { 62673, 10, -4 }, { 67991, 10, -4 }, { -16735, 10, -4 }, { -23006, 10, -4 }, { -16318, 10, -4 }, { -2839, 10, -4 }, { -8266, 10, -4 }, { 844, 10, -3 }, { 7769, 10, -4 }, { 32266, 10, -4 }, { -39778, 10, -4 }, { 18799, 10, -4 }, { 22778, 10, -4 }, { 20192, 10, -4 }, { 17747, 10, -4 }, { 3365, 10, -3 }, { -51027, 10, -4 }, { -48247, 10, -4 }, { -49071, 10, -4 }, { -57275, 10, -4 }, { -71571, 10, -4 }, { -71469, 10, -4 }, { -62138, 10, -4 }, { -74047, 10, -4 }, { -29302, 10, -4 }, { -6, 10, -4 }, { -38492, 10, -4 }, { 3522, 10, -3 }, { 449, 10, -2 }, { 63691, 10, -4 }, { 69241, 10, -4 }, { 78698, 10, -4 }, { -22585, 10, -4 }, { -13304, 10, -4 }, { -8425, 10, -4 } }, y { { 5474, 10, -4 }, { -27457, 10, -4 }, { 1766, 10, -3 }, { 52833, 10, -4 }, { -19053, 10, -4 }, { -11918, 10, -4 }, { 23706, 10, -4 }, { -10244, 10, -4 }, { -14366, 10, -4 }, { -16968, 10, -4 }, { -17067, 10, -4 }, { 5122, 10, -4 }, { 265, 10, -3 }, { 10225, 10, -4 }, { 15659, 10, -4 }, { -2388, 10, -3 }, { -24464, 10, -4 }, { -15685, 10, -4 }, { 27299, 10, -4 }, { 5177, 10, -4 }, { -11444, 10, -4 }, { -35666, 10, -4 }, { -15564, 10, -4 }, { -28634, 10, -4 }, { 16766, 10, -4 }, { 39913, 10, -4 }, { -14817, 10, -4 }, { 29327, 10, -4 }, { 40715, 10, -4 }, { -4112, 10, -4 }, { -24746, 10, -4 }, { -3333, 10, -4 }, { -23967, 10, -4 }, { -13261, 10, -4 }, { 6412, 10, -3 }, { -6307, 10, -4 }, { -22465, 10, -4 }, { -26391, 10, -4 }, { -10567, 10, -4 }, { -27952, 10, -4 }, { -15616, 10, -4 }, { 6609, 10, -4 }, { -26372, 10, -4 }, { 30115, 10, -4 }, { -26119, 10, -4 }, { -9778, 10, -4 }, { 527, 10, -3 }, { -2405, 10, -4 }, { -5962, 10, -4 }, { -4735, 10, -4 }, { -43717, 10, -4 }, { -40222, 10, -4 }, { -7958, 10, -4 }, { -17225, 10, -4 }, { -26717, 10, -4 }, { -34483, 10, -4 }, { 804, 10, -3 }, { 48385, 10, -4 }, { 30108, 10, -4 }, { 19096, 10, -4 }, { -33138, 10, -4 }, { 5005, 10, -4 }, { -31697, 10, -4 }, { -12653, 10, -4 }, { 72895, 10, -4 }, { 65884, 10, -4 }, { 6331, 10, -3 } }, z { { 1833, 10, -3 }, { 17122, 10, -4 }, { -28049, 10, -4 }, { 8843, 10, -4 }, { 308, 10, -4 }, { -9754, 10, -4 }, { -5709, 10, -4 }, { -6606, 10, -4 }, { -1283, 10, -3 }, { 6589, 10, -4 }, { -13738, 10, -4 }, { -5315, 10, -4 }, { -1215, 10, -3 }, { -7866, 10, -4 }, { -1298, 10, -4 }, { 5446, 10, -4 }, { -439, 10, -3 }, { 3921, 10, -4 }, { -1699, 10, -4 }, { -26964, 10, -4 }, { -3992, 10, -4 }, { -747, 10, -4 }, { -1131, 10, -4 }, { 6476, 10, -4 }, { 2743, 10, -4 }, { 1644, 10, -4 }, { 6312, 10, -4 }, { 6111, 10, -4 }, { 5553, 10, -4 }, { 13497, 10, -4 }, { 1326, 10, -4 }, { 15699, 10, -4 }, { 3527, 10, -4 }, { 10714, 10, -4 }, { 8077, 10, -4 }, { -16725, 10, -4 }, { -20187, 10, -4 }, { 9191, 10, -4 }, { 15445, 10, -4 }, { -12341, 10, -4 }, { -24579, 10, -4 }, { -6549, 10, -4 }, { -14456, 10, -4 }, { -6812, 10, -4 }, { 5832, 10, -4 }, { 11389, 10, -4 }, { -33178, 10, -4 }, { -30871, 10, -4 }, { -13447, 10, -4 }, { 3939, 10, -4 }, { 527, 10, -3 }, { -9952, 10, -4 }, { 454, 10, -3 }, { -10562, 10, -4 }, { 16932, 10, -4 }, { 6312, 10, -4 }, { 3329, 10, -4 }, { 1051, 10, -4 }, { 9201, 10, -4 }, { -3747, 10, -3 }, { -429, 10, -3 }, { 21294, 10, -4 }, { -355, 10, -4 }, { 12427, 10, -4 }, { 11024, 10, -4 }, { -2175, 10, -4 }, { 15167, 10, -4 } }, 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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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "4 5 8 9 10 rings", "5 17 21 22 23 24 rings", "5 7 12 14 15 19 rings", "6 15 19 25 26 28 29 rings", "6 27 30 31 32 33 34 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 1, 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 } } }