PC-Compounds ::= { { id { id cid 54677764 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 12, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 39, 13, 14, 6, 13, 25, 10, 14, 29, 7, 12, 24, 15, 16, 11, 13, 14, 10, 11, 17, 18, 26, 27, 28, 21, 30, 22, 31, 19, 32, 20, 33, 20, 34, 35, 23, 36, 23, 37, 38 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 12, below 24, 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 }, conformers { { x { { 15657, 10, -4 }, { -9353, 10, -4 }, { 3759, 10, -4 }, { -11807, 10, -4 }, { 24865, 10, -4 }, { -25309, 10, -4 }, { -35482, 10, -4 }, { 8521, 10, -4 }, { 31313, 10, -4 }, { 3454, 10, -3 }, { 17717, 10, -4 }, { -27174, 10, -4 }, { -5098, 10, -4 }, { 12062, 10, -4 }, { -47615, 10, -4 }, { -3272, 10, -3 }, { 41216, 10, -4 }, { 47276, 10, -4 }, { 53958, 10, -4 }, { 56983, 10, -4 }, { -56989, 10, -4 }, { -42092, 10, -4 }, { -54227, 10, -4 }, { -26641, 10, -4 }, { -7358, 10, -4 }, { -19884, 10, -4 }, { -37212, 10, -4 }, { -25786, 10, -4 }, { 27474, 10, -4 }, { -49896, 10, -4 }, { -23425, 10, -4 }, { 39231, 10, -4 }, { 49713, 10, -4 }, { 61519, 10, -4 }, { 66889, 10, -4 }, { -6644, 10, -3 }, { -39959, 10, -4 }, { -61528, 10, -4 }, { 6568, 10, -4 } }, y { { -22222, 10, -4 }, { -614, 10, -4 }, { 23699, 10, -4 }, { -10157, 10, -4 }, { 1854, 10, -3 }, { -15087, 10, -4 }, { -4583, 10, -4 }, { 614, 10, -4 }, { -4483, 10, -4 }, { 9127, 10, -4 }, { -859, 10, -3 }, { -28162, 10, -4 }, { -3371, 10, -4 }, { 15217, 10, -4 }, { -3741, 10, -4 }, { 4255, 10, -4 }, { -13666, 10, -4 }, { 13554, 10, -4 }, { -9289, 10, -4 }, { 4304, 10, -4 }, { 5941, 10, -4 }, { 13937, 10, -4 }, { 1478, 10, -3 }, { -17268, 10, -4 }, { -11364, 10, -4 }, { -35655, 10, -4 }, { -32264, 10, -4 }, { -26701, 10, -4 }, { 2836, 10, -3 }, { -1058, 10, -3 }, { 3747, 10, -4 }, { -24356, 10, -4 }, { 24145, 10, -4 }, { -16519, 10, -4 }, { 768, 10, -3 }, { 6593, 10, -4 }, { 20799, 10, -4 }, { 22312, 10, -4 }, { -2409, 10, -3 } }, z { { -2641, 10, -4 }, { -21764, 10, -4 }, { -9767, 10, -4 }, { -632, 10, -4 }, { -2695, 10, -4 }, { -2173, 10, -4 }, { 1736, 10, -4 }, { -6573, 10, -4 }, { 103, 10, -3 }, { 1061, 10, -4 }, { -2984, 10, -4 }, { 5497, 10, -4 }, { -10603, 10, -4 }, { -6514, 10, -4 }, { -5091, 10, -4 }, { 12167, 10, -4 }, { 4843, 10, -4 }, { 4781, 10, -4 }, { 8565, 10, -4 }, { 8534, 10, -4 }, { -1489, 10, -4 }, { 1577, 10, -3 }, { 8942, 10, -4 }, { -12853, 10, -4 }, { 843, 10, -3 }, { 222, 10, -3 }, { 3949, 10, -4 }, { 16273, 10, -4 }, { -2582, 10, -4 }, { -13223, 10, -4 }, { 17767, 10, -4 }, { 4994, 10, -4 }, { 4782, 10, -4 }, { 11492, 10, -4 }, { 11431, 10, -4 }, { -68, 10, -2 }, { 23914, 10, -4 }, { 11754, 10, -4 }, { -5519, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342510400000001" }, { 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 { 64428, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40623, 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 { "10688039 33 17749105556683721220", "10906281 52 18261127282984431862", "11089746 13 17775558754175300656", "11128504 68 9871745797564774466", "11370993 144 18408041792767082714", "11405975 8 18334579091625023379", "11552529 35 18195521730009864902", "11961588 58 12967116225595875886", "12107183 9 17839185108225677667", "12166972 35 18340202003238878729", "12236239 1 18060133249753573998", "12467345 10 18412827966893042817", "12507557 5 18410295830901995569", "12596602 18 18343298193000167074", "12633257 1 18260831509597336623", "12670546 177 8142088671480036376", "12892183 10 18125438863355423344", "13583140 156 16271921661949202870", "13914758 101 17968086505281287261", "14251764 18 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14 17915762914792854623", "23622692 88 18408606950459892135", "2838139 119 17418086586267811817", "33382 64 15140952916766823216", "345986 75 17970330547519152704", "34797466 226 16343707685157226280", "351380 180 17775566433761416489", "351380 3 11818996287919490745", "3633792 109 18335687318617214463", "5104073 3 18262513814238665586", "5171179 24 17623295961815817959", "6328613 192 18338243760181889556", "653340 110 18054230929708091553", "7495541 125 13190345685984335678", "9971528 1 18270690770191857758", "9981440 41 18060146427446974323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44576, 10, -2 }, { 1333, 10, -2 }, { 222, 10, -2 }, { 122, 10, -2 }, { 52, 10, -2 }, { 47, 10, -2 }, { -15, 10, -2 }, { -263, 10, -2 }, { 504, 10, -2 }, { 41, 10, -2 }, { 16, 10, -2 }, { 59, 10, -2 }, { -24, 10, -2 }, { -84, 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 { 973205, 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 { 2402, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 4, 13, 28, 18, 32, 15, 20, 34, 23, 25, 9, 29, 3, 5, 30, 11, 21, 31, 17, 6, 2, 22, 16, 33, 8, 12, 7, 10, 19, 27, 14, 26 } } } } }, 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 { "34", "1 -0.53", "10 0.12", "11 0.05", "13 0.62", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.37", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.73", "5 -0.55", "6 0.44", "7 -0.14", "8 0.03", "9 0.03" } }, { 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 { 4, 10, 0 } }, { 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 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 5 8 9 10 11 14 rings", "6 7 15 16 21 22 23 rings", "6 9 10 17 18 19 20 rings" } } }, count { heavy-atom 23, 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 36 } } }