PC-Compounds ::= { { id { id cid 16759321 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 24, 17, 20, 25, 21, 26, 20, 21, 11, 12, 17, 9, 10, 11, 27, 10, 28, 29, 30, 31, 13, 14, 16, 32, 15, 33, 15, 18, 19, 20, 21, 34, 22, 35, 23, 36, 23, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 14, bottom 16, below 32, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -6176, 10, -4 }, { -27686, 10, -4 }, { -3348, 10, -4 }, { 24489, 10, -4 }, { 19334, 10, -4 }, { 35136, 10, -4 }, { -10767, 10, -4 }, { -32914, 10, -4 }, { -43184, 10, -4 }, { -43938, 10, -4 }, { -19042, 10, -4 }, { 3989, 10, -4 }, { -1446, 10, -3 }, { 7781, 10, -4 }, { -129, 10, -3 }, { 10823, 10, -4 }, { -15919, 10, -4 }, { 20411, 10, -4 }, { 2294, 10, -4 }, { 9819, 10, -4 }, { 24944, 10, -4 }, { 23927, 10, -4 }, { 14884, 10, -4 }, { -10476, 10, -4 }, { -5812, 10, -4 }, { 37181, 10, -4 }, { -33486, 10, -4 }, { -5053, 10, -3 }, { -41277, 10, -4 }, { -41631, 10, -4 }, { -51839, 10, -4 }, { 7339, 10, -4 }, { -20472, 10, -4 }, { 5974, 10, -4 }, { 27582, 10, -4 }, { -4661, 10, -4 }, { 33717, 10, -4 }, { 17624, 10, -4 }, { -14845, 10, -4 }, { -17647, 10, -4 }, { -1707, 10, -4 }, { -16623, 10, -4 }, { -1279, 10, -4 }, { -1906, 10, -4 }, { 354, 10, -2 }, { 42556, 10, -4 }, { 43068, 10, -4 } }, y { { -29338, 10, -4 }, { -2345, 10, -3 }, { 7322, 10, -4 }, { -23697, 10, -4 }, { 10364, 10, -4 }, { -7287, 10, -4 }, { -6999, 10, -4 }, { 1905, 10, -4 }, { 12611, 10, -4 }, { -251, 10, -4 }, { 4082, 10, -4 }, { -4773, 10, -4 }, { 16678, 10, -4 }, { 9112, 10, -4 }, { 19612, 10, -4 }, { -7828, 10, -4 }, { -20167, 10, -4 }, { 11698, 10, -4 }, { 32612, 10, -4 }, { 4316, 10, -4 }, { -12604, 10, -4 }, { 24647, 10, -4 }, { 35101, 10, -4 }, { -42907, 10, -4 }, { 1852, 10, -3 }, { -29278, 10, -4 }, { -3363, 10, -4 }, { 14205, 10, -4 }, { 21472, 10, -4 }, { 85, 10, -4 }, { -719, 10, -3 }, { -11511, 10, -4 }, { 25348, 10, -4 }, { -16102, 10, -4 }, { 3673, 10, -4 }, { 40879, 10, -4 }, { 26579, 10, -4 }, { 45191, 10, -4 }, { -46622, 10, -4 }, { -43649, 10, -4 }, { -48969, 10, -4 }, { 19986, 10, -4 }, { 27585, 10, -4 }, { 16499, 10, -4 }, { -38017, 10, -4 }, { -32472, 10, -4 }, { -21992, 10, -4 } }, z { { -7548, 10, -4 }, { -3085, 10, -4 }, { 20224, 10, -4 }, { -1727, 10, -4 }, { 22824, 10, -4 }, { 10446, 10, -4 }, { -3196, 10, -4 }, { 4813, 10, -4 }, { 2557, 10, -4 }, { -5135, 10, -4 }, { -191, 10, -4 }, { -4384, 10, -4 }, { -1856, 10, -4 }, { -902, 10, -3 }, { -74, 10, -2 }, { 9037, 10, -4 }, { -4421, 10, -4 }, { -14533, 10, -4 }, { -11144, 10, -4 }, { 1807, 10, -3 }, { 6256, 10, -4 }, { -18334, 10, -4 }, { -16612, 10, -4 }, { -9162, 10, -4 }, { 28792, 10, -4 }, { -5272, 10, -4 }, { 14285, 10, -4 }, { 10378, 10, -4 }, { -3358, 10, -4 }, { -15717, 10, -4 }, { -2524, 10, -4 }, { -12357, 10, -4 }, { 67, 10, -3 }, { 14397, 10, -4 }, { -16014, 10, -4 }, { -9916, 10, -4 }, { -2262, 10, -3 }, { -19549, 10, -4 }, { 154, 10, -4 }, { -17391, 10, -4 }, { -11588, 10, -4 }, { 29508, 10, -4 }, { 2467, 10, -3 }, { 38811, 10, -4 }, { -11594, 10, -4 }, { 3707, 10, -4 }, { -10926, 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 "00FFBA1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870552, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30477, 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 17187847515766572960", "10863032 1 17969234489166206233", "11578080 2 16336978833209863905", "12035759 4 18266484099081559244", "12788726 201 17607251952652033858", "12930653 34 17483364784481182602", "13009979 54 18199484176974572897", "13140716 1 18413111645615685419", "133893 2 16446969496532542412", "14115302 16 18343867714205980659", "14178342 30 18123452037037995122", "14817 1 10804500067413636832", "15238133 3 17701557125544583321", "16945 1 18197752497515764936", "17980427 23 17755831432582718760", "1813 80 18187638051412790106", "20600515 1 18271249309229612452", "20739085 24 18119274799497039405", "21033648 29 18126821864521462785", "21330990 113 17979635628388147281", "22112679 90 17972299966059939693", "229495 10 17829929694515969171", "23352939 185 18267314140424705364", "23419403 2 17699541685822413640", "2748010 2 18046602543666579149", "404807 78 14287774082734816666", "9981440 41 16963802784296278836" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49487, 10, -2 }, { 542, 10, -2 }, { 444, 10, -2 }, { 199, 10, -2 }, { 312, 10, -2 }, { 202, 10, -2 }, { 154, 10, -2 }, { 163, 10, -2 }, { -38, 10, -2 }, { -167, 10, -2 }, { -268, 10, -2 }, { -84, 10, -2 }, { -135, 10, -2 }, { -131, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1061349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2702, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 16, 15, 10, 13, 3, 5, 6, 12, 4, 7, 17, 2, 14, 11, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.43", "10 -0.2", "11 0.07", "12 0.44", "13 -0.18", "14 -0.14", "15 0.03", "16 0.12", "17 0.78", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.66", "21 0.66", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 0.28", "27 0.1", "28 0.1", "29 0.1", "3 -0.43", "30 0.1", "31 0.1", "33 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.43", "5 -0.57", "6 -0.57", "7 -0.47", "8 -0.06", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 9, 10, 0 } }, { 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 16 anion", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "6 14 15 18 19 22 23 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 26, 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 1 } } }