PC-Compounds ::= { { id { id cid 68770814 }, 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 }, element { cl, f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 26, 24, 5, 14, 15, 23, 12, 13, 20, 21, 41, 18, 22, 20, 22, 10, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 15, 16, 19, 18, 39, 18, 19, 20, 40, 24, 25, 42, 43, 44, 45, 26, 27, 46, 28, 28, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -73717, 10, -4 }, { -46538, 10, -4 }, { 38262, 10, -4 }, { 1899, 10, -3 }, { 45755, 10, -4 }, { -25281, 10, -4 }, { 4224, 10, -4 }, { -18933, 10, -4 }, { 67438, 10, -4 }, { 68877, 10, -4 }, { 5277, 10, -3 }, { 59644, 10, -4 }, { 44157, 10, -4 }, { 24954, 10, -4 }, { 15383, 10, -4 }, { 21097, 10, -4 }, { -1828, 10, -4 }, { 7745, 10, -4 }, { 1971, 10, -4 }, { -1506, 10, -3 }, { -37718, 10, -4 }, { -8922, 10, -4 }, { 1938, 10, -3 }, { -48285, 10, -4 }, { -39493, 10, -4 }, { -60629, 10, -4 }, { -51837, 10, -4 }, { -62406, 10, -4 }, { 7157, 10, -3 }, { 73233, 10, -4 }, { 79281, 10, -4 }, { 66491, 10, -4 }, { 49139, 10, -4 }, { 51833, 10, -4 }, { 60476, 10, -4 }, { 62908, 10, -4 }, { 46856, 10, -4 }, { 33759, 10, -4 }, { 28644, 10, -4 }, { -5307, 10, -4 }, { -24341, 10, -4 }, { -11694, 10, -4 }, { 22475, 10, -4 }, { 26634, 10, -4 }, { 9463, 10, -4 }, { -31382, 10, -4 }, { -53211, 10, -4 }, { -71965, 10, -4 } }, y { { -17018, 10, -4 }, { -17764, 10, -4 }, { -6905, 10, -4 }, { -25874, 10, -4 }, { 1119, 10, -4 }, { -1054, 10, -4 }, { 26258, 10, -4 }, { 20792, 10, -4 }, { 1496, 10, -4 }, { 7493, 10, -4 }, { 1003, 10, -4 }, { 515, 10, -4 }, { -5727, 10, -4 }, { -3517, 10, -4 }, { -13032, 10, -4 }, { 9631, 10, -4 }, { 3865, 10, -4 }, { 13566, 10, -4 }, { -9375, 10, -4 }, { 8173, 10, -4 }, { 474, 10, -4 }, { 29181, 10, -4 }, { -34971, 10, -4 }, { -8065, 10, -4 }, { 10563, 10, -4 }, { -6514, 10, -4 }, { 12114, 10, -4 }, { 3576, 10, -4 }, { -8666, 10, -4 }, { 735, 10, -3 }, { 6645, 10, -4 }, { 18199, 10, -4 }, { 11207, 10, -4 }, { -4419, 10, -4 }, { 5564, 10, -4 }, { -987, 10, -3 }, { -16344, 10, -4 }, { -5242, 10, -4 }, { 16993, 10, -4 }, { -16977, 10, -4 }, { -9936, 10, -4 }, { 39422, 10, -4 }, { -44758, 10, -4 }, { -3165, 10, -3 }, { -35935, 10, -4 }, { 17254, 10, -4 }, { 19948, 10, -4 }, { 4902, 10, -4 } }, z { { 247, 10, -3 }, { -9094, 10, -4 }, { -8606, 10, -4 }, { -192, 10, -3 }, { 895, 10, -4 }, { -3155, 10, -4 }, { -12976, 10, -4 }, { -9152, 10, -4 }, { 20235, 10, -4 }, { 6265, 10, -4 }, { 2445, 10, -3 }, { -3734, 10, -4 }, { 13752, 10, -4 }, { -7984, 10, -4 }, { -4642, 10, -4 }, { -1076, 10, -3 }, { -6888, 10, -4 }, { -10276, 10, -4 }, { -4083, 10, -4 }, { -6506, 10, -4 }, { 3173, 10, -4 }, { -12269, 10, -4 }, { -12905, 10, -4 }, { 14, 10, -4 }, { 12639, 10, -4 }, { 6321, 10, -4 }, { 18946, 10, -4 }, { 15788, 10, -4 }, { 20268, 10, -4 }, { 27457, 10, -4 }, { 293, 10, -3 }, { 663, 10, -3 }, { 26224, 10, -4 }, { 33927, 10, -4 }, { -13429, 10, -4 }, { -5171, 10, -4 }, { 12977, 10, -4 }, { 17177, 10, -4 }, { -13495, 10, -4 }, { -1361, 10, -4 }, { -8008, 10, -4 }, { -14454, 10, -4 }, { -9136, 10, -4 }, { -20398, 10, -4 }, { -17435, 10, -4 }, { 15384, 10, -4 }, { 26342, 10, -4 }, { 2079, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04195BFE00000001" }, { 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 { 918639, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40769, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 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17689445205758017020", "17492 89 17751350678339991882", "1813 80 17604449417840340029", "18335252 114 14117799098716777624", "19377110 9 18334576819624071658", "19784866 240 14996286885844047592", "1979834 28 18340497685323748454", "20028762 73 18411986896491300055", "2026 5 15068335714086022737", "20511986 3 18201435827736732419", "20642791 268 18201169771292161997", "21521239 73 11891341979520765000", "21756936 100 16199851943481835322", "22079108 93 17703785934002245146", "22182313 1 18191867812420337836", "22224240 67 18343300387966019986", "22956985 138 17826505562490644778", "23559900 14 13984665897393340511", "23569914 2 15980558601255667024", "2838139 119 14405182841787265953", "392239 28 18411693292674255040", "397830 11 16343422916061756943", "4340502 62 17847064380501927638", "439807 62 15936988443518990947", "465052 167 17676210178087846066", "469060 322 18339654343100363744", "474113 269 17241026748115423035", "5104073 3 18193553368388903424", "5758199 1 18202004347893588402", "59682541 35 18336826489624725208", "9689198 14 16271929341772377056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53916, 10, -2 }, { 1823, 10, -2 }, { 253, 10, -2 }, { 178, 10, -2 }, { 329, 10, -2 }, { 73, 10, -2 }, { 93, 10, -2 }, { 32, 10, -1 }, { 1198, 10, -2 }, { 62, 10, -2 }, { -148, 10, -2 }, { -133, 10, -2 }, { -48, 10, -2 }, { -7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1162525, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2982, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 73, 65, 116, 52, 87, 61, 112, 55, 113, 76, 115, 107, 114, 20, 6, 68, 62, 67, 128, 63, 59, 54, 57, 126, 51, 124, 42, 109, 99, 118, 127, 10, 86, 4, 72, 41, 97, 23, 29, 108, 56, 19, 130, 43, 125, 11, 85, 89, 79, 122, 48, 131, 22, 70, 3, 102, 24, 46, 100, 13, 123, 28, 95, 120, 103, 58, 104, 129, 119, 44, 18, 5, 12, 78, 98, 15, 38, 49, 88, 17, 96, 80, 16, 121, 40, 50, 53, 25, 9, 84, 30, 47, 21, 64, 45, 81, 90, 71, 7, 26, 27, 117, 14, 91, 111, 2, 106, 66, 35, 39, 92, 105, 101, 33, 82, 77, 34, 60, 69, 8, 32, 74, 94, 110, 36, 31, 93, 75, 37, 83, 132 } } } } }, 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 { "31", "1 -0.18", "12 0.27", "13 0.27", "14 0.08", "15 0.08", "16 -0.15", "18 0.31", "19 -0.15", "2 -0.19", "20 0.41", "21 0.1", "22 0.47", "23 0.28", "24 0.19", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "3 0.02", "39 0.15", "4 -0.36", "40 0.15", "41 0.4", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.64", "6 -0.6", "7 -0.62", "8 -0.62" } }, { 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 4 acceptor", "1 6 donor", "3 6 8 20 cation", "3 7 8 22 cation", "6 14 15 16 17 18 19 rings", "6 21 24 25 26 27 28 rings", "6 5 9 10 11 12 13 rings", "6 7 8 17 18 20 22 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 3 } } }