PC-Compounds ::= { { id { id cid 11222 }, 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, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 26, 26 }, aid2 { 13, 51, 17, 53, 22, 25, 26, 56, 7, 11, 12, 17, 8, 14, 27, 9, 16, 28, 10, 13, 29, 18, 20, 21, 13, 30, 31, 15, 22, 32, 33, 15, 34, 35, 36, 37, 19, 38, 39, 40, 41, 19, 24, 42, 43, 23, 44, 45, 46, 47, 48, 26, 25, 49, 50, 25, 52, 54, 55 }, order { single, single, single, single, double, 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, 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 6, above 7, top 12, bottom 11, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 14, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 20, bottom 18, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 22, bottom 15, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 9, below 33, 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 }, conformers { { x { { 109, 10, -4 }, { -3208, 10, -3 }, { -51472, 10, -4 }, { 64132, 10, -4 }, { -60651, 10, -4 }, { -19291, 10, -4 }, { -9496, 10, -4 }, { 4185, 10, -4 }, { 10663, 10, -4 }, { 25342, 10, -4 }, { -13139, 10, -4 }, { -31594, 10, -4 }, { 105, 10, -3 }, { -17754, 10, -4 }, { -31834, 10, -4 }, { 13261, 10, -4 }, { -22741, 10, -4 }, { 33562, 10, -4 }, { 27221, 10, -4 }, { 31672, 10, -4 }, { 25868, 10, -4 }, { -44476, 10, -4 }, { 46798, 10, -4 }, { 45907, 10, -4 }, { 53062, 10, -4 }, { -48304, 10, -4 }, { -7593, 10, -4 }, { 2893, 10, -4 }, { 11782, 10, -4 }, { -12447, 10, -4 }, { -19531, 10, -4 }, { -30055, 10, -4 }, { 5113, 10, -4 }, { -13905, 10, -4 }, { -17923, 10, -4 }, { -39335, 10, -4 }, { -34096, 10, -4 }, { 8923, 10, -4 }, { 13958, 10, -4 }, { -27644, 10, -4 }, { -14381, 10, -4 }, { 26708, 10, -4 }, { 33337, 10, -4 }, { 29264, 10, -4 }, { 27371, 10, -4 }, { 36082, 10, -4 }, { 19667, 10, -4 }, { 22803, 10, -4 }, { 5057, 10, -3 }, { 49892, 10, -4 }, { 1692, 10, -4 }, { 51364, 10, -4 }, { -27146, 10, -4 }, { -4073, 10, -3 }, { -49178, 10, -4 }, { -67496, 10, -4 } }, y { { 19179, 10, -4 }, { 11104, 10, -4 }, { -3698, 10, -4 }, { 3435, 10, -4 }, { 1761, 10, -3 }, { -1212, 10, -4 }, { -12791, 10, -4 }, { -10931, 10, -4 }, { 223, 10, -3 }, { 457, 10, -3 }, { 11631, 10, -4 }, { -6484, 10, -4 }, { 14491, 10, -4 }, { -25217, 10, -4 }, { -21609, 10, -4 }, { -2297, 10, -3 }, { 611, 10, -4 }, { -8234, 10, -4 }, { -21075, 10, -4 }, { 16276, 10, -4 }, { 8003, 10, -4 }, { 297, 10, -4 }, { 17081, 10, -4 }, { -8511, 10, -4 }, { 3983, 10, -4 }, { 12231, 10, -4 }, { -1316, 10, -3 }, { -10276, 10, -4 }, { 555, 10, -4 }, { 10652, 10, -4 }, { 2031, 10, -3 }, { -5369, 10, -4 }, { 22794, 10, -4 }, { -3413, 10, -3 }, { -2733, 10, -3 }, { -24567, 10, -4 }, { -27195, 10, -4 }, { -32083, 10, -4 }, { -24589, 10, -4 }, { -8295, 10, -4 }, { 2452, 10, -4 }, { -20968, 10, -4 }, { -29776, 10, -4 }, { 151, 10, -2 }, { 25877, 10, -4 }, { 7121, 10, -4 }, { 1306, 10, -4 }, { 18313, 10, -4 }, { 24919, 10, -4 }, { 19505, 10, -4 }, { 11838, 10, -4 }, { -17789, 10, -4 }, { 19474, 10, -4 }, { 20026, 10, -4 }, { 9189, 10, -4 }, { 10911, 10, -4 } }, z { { -12614, 10, -4 }, { -15663, 10, -4 }, { -4727, 10, -4 }, { 12437, 10, -4 }, { 8823, 10, -4 }, { 32, 10, -3 }, { 3082, 10, -4 }, { -3616, 10, -4 }, { 1814, 10, -4 }, { -3645, 10, -4 }, { 6163, 10, -4 }, { 8083, 10, -4 }, { 767, 10, -4 }, { -86, 10, -4 }, { 5005, 10, -4 }, { -662, 10, -4 }, { -1469, 10, -3 }, { -164, 10, -3 }, { -6402, 10, -4 }, { 4429, 10, -4 }, { -18705, 10, -4 }, { 4569, 10, -4 }, { 3123, 10, -4 }, { 3654, 10, -4 }, { 712, 10, -3 }, { 13061, 10, -4 }, { 13947, 10, -4 }, { -14472, 10, -4 }, { 12662, 10, -4 }, { 17079, 10, -4 }, { 4264, 10, -4 }, { 18905, 10, -4 }, { 664, 10, -3 }, { 4973, 10, -4 }, { -10833, 10, -4 }, { -2402, 10, -4 }, { 14166, 10, -4 }, { -4943, 10, -4 }, { 10176, 10, -4 }, { -18751, 10, -4 }, { -21378, 10, -4 }, { -17358, 10, -4 }, { -3714, 10, -4 }, { 15089, 10, -4 }, { 1331, 10, -4 }, { -2262, 10, -3 }, { -24742, 10, -4 }, { -20709, 10, -4 }, { 9785, 10, -4 }, { -7092, 10, -4 }, { -18719, 10, -4 }, { 5007, 10, -4 }, { -1591, 10, -3 }, { 12135, 10, -4 }, { 23529, 10, -4 }, { 1051, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00002BD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 880342, 10, 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software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 48, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "5 6 7 12 14 15 rings", "6 10 18 20 23 24 25 rings", "6 6 7 8 9 11 13 rings", "6 8 9 10 16 18 19 rings" } } }, count { heavy-atom 26, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 20 } } }