PC-Compounds ::= { { id { id cid 70846 }, 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 }, element { cl, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17 }, aid2 { 18, 5, 6, 5, 6, 9, 19, 7, 8, 8, 10, 11, 12, 13, 14, 20, 15, 21, 16, 22, 17, 23, 15, 24, 25, 18, 26, 18, 27 }, order { single, double, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -54168, 10, -4 }, { 5967, 10, -4 }, { 5572, 10, -4 }, { -138, 10, -4 }, { 835, 10, -3 }, { 8146, 10, -4 }, { 20243, 10, -4 }, { 20124, 10, -4 }, { -13521, 10, -4 }, { 30546, 10, -4 }, { 30302, 10, -4 }, { -2454, 10, -3 }, { -1514, 10, -3 }, { 40922, 10, -4 }, { 40801, 10, -4 }, { -37096, 10, -4 }, { -27696, 10, -4 }, { -38674, 10, -4 }, { -712, 10, -4 }, { 3068, 10, -3 }, { 3025, 10, -3 }, { -2344, 10, -3 }, { -6818, 10, -4 }, { 49215, 10, -4 }, { 49002, 10, -4 }, { -4556, 10, -3 }, { -28773, 10, -4 } }, y { { -4255, 10, -4 }, { -20248, 10, -4 }, { 25488, 10, -4 }, { 3211, 10, -4 }, { -938, 10, -3 }, { 13674, 10, -4 }, { -6291, 10, -4 }, { 7125, 10, -4 }, { 1373, 10, -4 }, { -14739, 10, -4 }, { 12668, 10, -4 }, { 8478, 10, -4 }, { -7479, 10, -4 }, { -931, 10, -3 }, { 4263, 10, -4 }, { 6742, 10, -4 }, { -9214, 10, -4 }, { -2105, 10, -4 }, { 5991, 10, -4 }, { -25184, 10, -4 }, { 23116, 10, -4 }, { 15411, 10, -4 }, { -13062, 10, -4 }, { -15628, 10, -4 }, { 8238, 10, -4 }, { 1235, 10, -3 }, { -16111, 10, -4 } }, z { { -1347, 10, -3 }, { 15583, 10, -4 }, { 2923, 10, -4 }, { 11584, 10, -4 }, { 10658, 10, -4 }, { 4279, 10, -4 }, { 2689, 10, -4 }, { -1023, 10, -4 }, { 5369, 10, -4 }, { -953, 10, -4 }, { -8538, 10, -4 }, { 10197, 10, -4 }, { -5318, 10, -4 }, { -8581, 10, -4 }, { -12338, 10, -4 }, { 4374, 10, -4 }, { -11141, 10, -4 }, { -6295, 10, -4 }, { 22175, 10, -4 }, { 1943, 10, -4 }, { -11423, 10, -4 }, { 18495, 10, -4 }, { -9504, 10, -4 }, { -11656, 10, -4 }, { -18261, 10, -4 }, { 8254, 10, -4 }, { -19474, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000114BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 490272, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30527, 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 { "10465860 71 17989212555017896396", "10498660 4 15936681610701910421", "11471102 20 18186525393106333716", "11578080 2 17984676979570745176", "11796584 16 16343432695485940807", "12236239 1 18271810094424577107", "12251169 10 9583520901896924764", "12363563 72 14620800422284693147", "12670546 177 18334576862605705119", "12730499 353 17240203205927895403", "13583140 156 15864642785697920184", "14115302 16 17060057090186340191", "14252887 29 12031794651799538604", "14576447 43 18272930535507315870", "14739800 52 12758302552417422302", "14993402 34 18343019986772967629", "15209294 21 11458430158409785934", "15210252 30 17168139018556727205", "16752209 62 17845923049373306039", "16945 1 18270403926527080528", "17804303 29 16845572006997648859", "18186145 218 17967541172539791962", "19422 9 18343588416951749251", "19862831 5 18411697699231221975", "200 152 18340776957598992430", "20871999 31 18272371953746514125", "21634736 98 18200310055877061949", "21637258 2 16630243624001950310", "221357 26 18335695032062181397", "231179 274 16732702761586899964", "23382010 3 18114747143551596122", "23402539 116 18337398145539976660", "23402655 69 18408326561967729348", "23559900 14 16630528406293460576", "25 1 18040440979394011882", "2748010 2 17832168360773492720", "2838139 119 16082226275747602678", "296302 2 11314029076147049679", "3060560 45 18040427806724293462", "3082319 5 18272375282082313948", "3323516 105 18262806292668633835", "465052 167 17488743514546205415", "474 4 18193554695486954768", "633830 44 18187942633113131961", "7164475 11 18194684765943685364", "7364860 26 17559945700652524489", "74978 22 18272085058589556607", "77492 1 18271533004625313249", "9981440 41 17263549406466235496" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36056, 10, -2 }, { 862, 10, -2 }, { 17, 10, -1 }, { 134, 10, -2 }, { 545, 10, -2 }, { 42, 10, -2 }, { -1, 10, -1 }, { -167, 10, -2 }, { 471, 10, -2 }, { -76, 10, -2 }, { -19, 10, -2 }, { 9, 10, -2 }, { -28, 10, -2 }, { -93, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 798587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1946, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 0.27", "5 0.42", "6 0.42", "7 0.09", "8 0.09", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 anion", "5 4 5 6 7 8 rings", "6 7 8 10 11 14 15 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 18, 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 2 } } }