PC-Compounds ::= { { id { id cid 60194032 }, 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 }, 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, 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, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 31, 17, 22, 57, 28, 34, 9, 10, 20, 11, 13, 17, 14, 21, 24, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 14, 16, 14, 22, 41, 17, 18, 19, 42, 21, 23, 19, 43, 44, 45, 46, 25, 47, 48, 26, 49, 50, 27, 51, 52, 53, 54, 29, 30, 28, 55, 28, 56, 31, 58, 32, 59, 33, 33, 60, 61, 62, 63, 64 }, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 22, below 41, 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 }, conformers { { x { { -63063, 10, -4 }, { 6869, 10, -4 }, { 33819, 10, -4 }, { 39422, 10, -4 }, { -16391, 10, -4 }, { 7756, 10, -4 }, { 32133, 10, -4 }, { -399, 10, -4 }, { -7434, 10, -4 }, { -1316, 10, -3 }, { 174, 10, -3 }, { 1261, 10, -3 }, { 21248, 10, -4 }, { 21898, 10, -4 }, { -11014, 10, -4 }, { 17187, 10, -4 }, { 1969, 10, -4 }, { -14705, 10, -4 }, { -10887, 10, -4 }, { -30281, 10, -4 }, { 29561, 10, -4 }, { 32124, 10, -4 }, { 12383, 10, -4 }, { 43673, 10, -4 }, { -39521, 10, -4 }, { 3726, 10, -3 }, { 19994, 10, -4 }, { 32248, 10, -4 }, { -47169, 10, -4 }, { -40429, 10, -4 }, { -55726, 10, -4 }, { -48984, 10, -4 }, { -56634, 10, -4 }, { 51901, 10, -4 }, { -1264, 10, -4 }, { -12367, 10, -4 }, { -20297, 10, -4 }, { -1149, 10, -3 }, { 8664, 10, -4 }, { -7662, 10, -4 }, { 22379, 10, -4 }, { -1927, 10, -3 }, { -7782, 10, -4 }, { -25138, 10, -4 }, { -18737, 10, -4 }, { -1333, 10, -4 }, { -31464, 10, -4 }, { -33563, 10, -4 }, { 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10, -4 }, { 1732, 10, -4 }, { -22317, 10, -4 }, { -25633, 10, -4 }, { -24427, 10, -4 }, { -35882, 10, -4 }, { -63326, 10, -4 }, { -59284, 10, -4 }, { -53012, 10, -4 }, { -56871, 10, -4 }, { 12398, 10, -4 }, { -3103, 10, -4 }, { -30501, 10, -4 }, { -24378, 10, -4 }, { 27758, 10, -4 }, { -4339, 10, -4 }, { -13664, 10, -4 }, { 3224, 10, -4 }, { 23974, 10, -4 }, { 479, 10, -2 }, { -46814, 10, -4 }, { -4779, 10, -4 }, { 33919, 10, -4 }, { 44725, 10, -4 }, { 30896, 10, -4 }, { 41332, 10, -4 }, { 43444, 10, -4 }, { 57321, 10, -4 } }, z { { -1983, 10, -3 }, { -16486, 10, -4 }, { -1037, 10, -4 }, { -3072, 10, -4 }, { 12066, 10, -4 }, { 708, 10, -4 }, { -5838, 10, -4 }, { 10105, 10, -4 }, { 21788, 10, -4 }, { 2016, 10, -4 }, { 12805, 10, -4 }, { 4528, 10, -4 }, { -3365, 10, -4 }, { -1504, 10, -4 }, { -1468, 10, -4 }, { 3983, 10, -4 }, { -645, 10, -3 }, { -4713, 10, -4 }, { 931, 10, -3 }, { 16243, 10, -4 }, { -2599, 10, -4 }, { 4531, 10, -4 }, { 8191, 10, -4 }, { -1338, 10, -3 }, { 6374, 10, -4 }, { -5081, 10, -4 }, { 5769, 10, -4 }, { -765, 10, -4 }, { -2325, 10, -4 }, { 5926, 10, -4 }, { -11472, 10, -4 }, { -3224, 10, -4 }, { -11921, 10, -4 }, { -9813, 10, -4 }, { 27646, 10, -4 }, { 28938, 10, -4 }, { 1124, 10, -4 }, { -8055, 10, -4 }, { 21163, 10, -4 }, { 15512, 10, -4 }, { -14036, 10, -4 }, { -1559, 10, -4 }, { -10259, 10, -4 }, { -6673, 10, -4 }, { 16763, 10, -4 }, { 13031, 10, -4 }, { 25861, 10, -4 }, { 18152, 10, -4 }, { 15113, 10, -4 }, { 4016, 10, -4 }, { 13306, 10, -4 }, { -6568, 10, -4 }, { -17861, 10, -4 }, { -21454, 10, -4 }, { -10184, 10, -4 }, { 9054, 10, -4 }, { 4149, 10, -4 }, { -2094, 10, -4 }, { 12648, 10, -4 }, { -3577, 10, -4 }, { -19045, 10, -4 }, { -396, 10, -3 }, { -19971, 10, -4 }, { -10778, 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 "03967CF000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version 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31, 8, 23, 17, 18, 2, 36, 12, 34, 6, 16, 21, 35, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "46", "1 -0.19", "10 0.21", "11 0.3", "12 -0.16", "13 0.48", "14 -0.33", "15 -0.1", "17 0.63", "18 -0.2", "19 -0.2", "2 -0.57", "20 0.41", "21 -0.15", "22 0.28", "23 -0.15", "24 0.26", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.19", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.36", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "5 -0.69", "51 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "7 0.05", "8 0.16", "9 0.21" } }, { 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 { 78, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "4 5 8 9 10 rings", "5 7 12 14 16 21 rings", "6 16 21 23 26 27 28 rings", "6 25 29 30 31 32 33 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 } } }