PC-Compounds ::= { { id { id cid 1227531 }, 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 }, element { cl, f, f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 22, 22, 23, 23, 25, 26, 26, 27, 27, 28 }, aid2 { 21, 18, 18, 18, 14, 25, 28, 24, 38, 24, 10, 12, 14, 13, 13, 14, 17, 15, 16, 18, 19, 29, 20, 30, 22, 31, 21, 24, 21, 32, 23, 33, 25, 34, 26, 27, 35, 28, 36, 37 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 11, ltop 13, lbottom 14, right 17, rtop 31, rbottom 22, parity opposite, type planar }, planar { left 22, ltop 17, lbottom 33, right 23, rtop 34, rbottom 25, parity opposite, type planar } }, 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 }, conformers { { x { { 65009, 10, -4 }, { -22525, 10, -4 }, { -5928, 10, -4 }, { -4895, 10, -4 }, { -2313, 10, -4 }, { -42909, 10, -4 }, { 32119, 10, -4 }, { 48255, 10, -4 }, { 11747, 10, -4 }, { 10012, 10, -4 }, { -10395, 10, -4 }, { 24199, 10, -4 }, { -2831, 10, -4 }, { -296, 10, -4 }, { 26257, 10, -4 }, { 34833, 10, -4 }, { -23581, 10, -4 }, { -904, 10, -3 }, { 38789, 10, -4 }, { 47365, 10, -4 }, { 49343, 10, -4 }, { -29997, 10, -4 }, { -43324, 10, -4 }, { 4039, 10, -3 }, { -49899, 10, -4 }, { -63356, 10, -4 }, { -64876, 10, -4 }, { -5215, 10, -3 }, { 18379, 10, -4 }, { 33524, 10, -4 }, { -30486, 10, -4 }, { 55482, 10, -4 }, { -24029, 10, -4 }, { -49708, 10, -4 }, { -71221, 10, -4 }, { -74092, 10, -4 }, { -48188, 10, -4 }, { 33255, 10, -4 } }, y { { -1481, 10, -3 }, { 38867, 10, -4 }, { 47811, 10, -4 }, { 45833, 10, -4 }, { -8859, 10, -4 }, { -2672, 10, -3 }, { -37076, 10, -4 }, { -31559, 10, -4 }, { 10341, 10, -4 }, { 24098, 10, -4 }, { 13756, 10, -4 }, { 4356, 10, -4 }, { 26253, 10, -4 }, { 309, 10, -3 }, { -8635, 10, -4 }, { 11249, 10, -4 }, { 12009, 10, -4 }, { 39713, 10, -4 }, { -14655, 10, -4 }, { 5229, 10, -4 }, { -7722, 10, -4 }, { -971, 10, -4 }, { -2548, 10, -4 }, { -28201, 10, -4 }, { -15244, 10, -4 }, { -17465, 10, -4 }, { -31482, 10, -4 }, { -36658, 10, -4 }, { -14099, 10, -4 }, { 21326, 10, -4 }, { 20261, 10, -4 }, { 1076, 10, -3 }, { -9899, 10, -4 }, { 6192, 10, -4 }, { -10088, 10, -4 }, { -3711, 10, -3 }, { -46661, 10, -4 }, { -46164, 10, -4 } }, z { { 6066, 10, -4 }, { -3184, 10, -4 }, { 7751, 10, -4 }, { -1394, 10, -3 }, { 2147, 10, -4 }, { 1746, 10, -4 }, { -487, 10, -4 }, { -15514, 10, -4 }, { 1032, 10, -4 }, { -313, 10, -4 }, { -316, 10, -4 }, { 2162, 10, -4 }, { -1095, 10, -4 }, { 114, 10, -3 }, { -2618, 10, -4 }, { 8095, 10, -4 }, { -784, 10, -4 }, { -2619, 10, -4 }, { -1479, 10, -4 }, { 9233, 10, -4 }, { 4447, 10, -4 }, { 95, 10, -4 }, { -395, 10, -4 }, { -6629, 10, -4 }, { 606, 10, -4 }, { 577, 10, -4 }, { 1801, 10, -4 }, { 2478, 10, -4 }, { -7728, 10, -4 }, { 11961, 10, -4 }, { -1869, 10, -4 }, { 13892, 10, -4 }, { 1257, 10, -4 }, { -1518, 10, -4 }, { -209, 10, -4 }, { 2148, 10, -4 }, { 3437, 10, -4 }, { -4003, 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 "0012BB0B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 829914, 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 { 45732, 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 { "10411042 1 18409165549827915105", "11963148 33 18409440385134385194", "12107183 9 18341345440066397057", "12166972 35 17676767660126023854", "12342043 65 17917154897262581278", "12422481 6 17418097589937289615", "12623949 98 17917441920941490966", "13540713 4 18128527173133754096", "13690498 29 18200041625354762310", "13785724 45 18341908389387146535", "13911852 28 18412260649453993583", "13955234 65 17836932570458313177", "14866123 147 18124599683171177697", "15042514 8 18339364054992724605", "15352361 1 18410292540672444067", "15927050 60 17187286210696013932", "17492 89 18339078177732538342", "18393751 57 17910652574685784264", "18608769 82 18339925914203378698", "19958102 18 17829035521011692509", "21049683 271 18191028017555504692", "21197605 99 18198623418326849902", "21478907 32 18410293575701156881", "22849339 104 17764045570304721646", "23424784 1240 18272093760204776998", "23559900 14 17694775230660956018", "24771750 20 17321274844950769197", "3004659 81 17967810587011179514", "3103668 31 18115300078459506965", "314194 84 18199463440972655439", "3421961 26 18195243541173285065", "463206 1 18262240040054686747", "5104073 3 18130785599417677306", "5309563 4 18411418427340995839", "613672 6 18266436824481981463", "7399639 24 18270945926274006560", "77188 2 18337389452200141813", "7970288 3 18410291436781803747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52284, 10, -2 }, { 1482, 10, -2 }, { 593, 10, -2 }, { 84, 10, -2 }, { 835, 10, -2 }, { 496, 10, -2 }, { 12, 10, -2 }, { -2074, 10, -2 }, { -165, 10, -2 }, { 27, 10, -1 }, { 115, 10, -2 }, { -71, 10, -2 }, { 1, 10, -2 }, { 157, 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 { 114055, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2857, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 12, 8, 14, 5, 11, 7, 10, 6, 9, 2, 13, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.51", "11 0.03", "12 0.12", "13 0.37", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 1.08", "19 0.09", "2 -0.34", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.11", "24 0.63", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.01", "29 0.15", "3 -0.34", "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 0.5", "4 -0.34", "5 -0.57", "6 -0.28", "7 -0.65", "8 -0.57", "9 -0.11" } }, { 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 { 52, 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 { "9", "1 10 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 24 anion", "5 6 25 26 27 28 rings", "5 9 10 11 13 14 rings", "6 12 15 16 19 20 21 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }