PC-Compounds ::= { { id { id cid 5321320 }, 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, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, o, o, o, o, o, o, o, o, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 33, 33, 33 }, aid2 { 15, 16, 16, 18, 12, 42, 13, 43, 14, 44, 19, 22, 20, 24, 33, 29, 53, 30, 54, 32, 55, 13, 14, 34, 15, 35, 16, 36, 17, 37, 38, 39, 40, 41, 19, 20, 23, 21, 22, 24, 25, 26, 27, 28, 29, 45, 30, 46, 31, 47, 29, 48, 32, 32, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 14, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 17, bottom 13, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 38, parity clockwise, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -10992, 10, -4 }, { -8435, 10, -4 }, { -4899, 10, -3 }, { -3256, 10, -3 }, { -36412, 10, -4 }, { 16841, 10, -4 }, { 15265, 10, -4 }, { 41128, 10, -4 }, { 63852, 10, -4 }, { -31749, 10, -4 }, { -3911, 10, -3 }, { -34748, 10, -4 }, { -29519, 10, -4 }, { -30197, 10, -4 }, { -14356, 10, -4 }, { -15073, 10, -4 }, { -89, 10, -2 }, { 3613, 10, -4 }, { 4844, 10, -4 }, { 15766, 10, -4 }, { 28448, 10, -4 }, { 28316, 10, -4 }, { -6678, 10, -4 }, { 40456, 10, -4 }, { 40215, 10, -4 }, { -13881, 10, -4 }, { -1038, 10, -3 }, { 52344, 10, -4 }, { 52227, 10, -4 }, { -24781, 10, -4 }, { -2128, 10, -3 }, { -28481, 10, -4 }, { 43207, 10, -4 }, { -31274, 10, -4 }, { -34713, 10, -4 }, { -33402, 10, -4 }, { -9176, 10, -4 }, { -12612, 10, -4 }, { -13465, 10, -4 }, { -10722, 10, -4 }, { 1891, 10, -4 }, { -52271, 10, -4 }, { -27752, 10, -4 }, { -33824, 10, -4 }, { 40149, 10, -4 }, { -10978, 10, -4 }, { -4862, 10, -4 }, { 61703, 10, -4 }, { -24113, 10, -4 }, { 41304, 10, -4 }, { 53589, 10, -4 }, { 36445, 10, -4 }, { 71162, 10, -4 }, { -27791, 10, -4 }, { -42903, 10, -4 } }, y { { -23226, 10, -4 }, { -685, 10, -3 }, { -21911, 10, -4 }, { -44899, 10, -4 }, { -11133, 10, -4 }, { 19307, 10, -4 }, { -21237, 10, -4 }, { -22632, 10, -4 }, { 18516, 10, -4 }, { 36859, 10, -4 }, { 47653, 10, -4 }, { -21507, 10, -4 }, { -34919, 10, -4 }, { -1002, 10, -3 }, { -34149, 10, -4 }, { -1041, 10, -3 }, { -46819, 10, -4 }, { -622, 10, -4 }, { 12704, 10, -4 }, { -9066, 10, -4 }, { -2011, 10, -4 }, { 11871, 10, -4 }, { 21852, 10, -4 }, { -907, 10, -3 }, { 18795, 10, -4 }, { 25104, 10, -4 }, { 27272, 10, -4 }, { -2121, 10, -4 }, { 11783, 10, -4 }, { 3377, 10, -3 }, { 35937, 10, -4 }, { 39186, 10, -4 }, { -28008, 10, -4 }, { -19823, 10, -4 }, { -37665, 10, -4 }, { -503, 10, -4 }, { -32914, 10, -4 }, { -3365, 10, -4 }, { -48425, 10, -4 }, { -55644, 10, -4 }, { -45906, 10, -4 }, { -22909, 10, -4 }, { -4272, 10, -3 }, { -3335, 10, -4 }, { 29628, 10, -4 }, { 20946, 10, -4 }, { 24835, 10, -4 }, { -7596, 10, -4 }, { 40122, 10, -4 }, { -38769, 10, -4 }, { -264, 10, -2 }, { -23504, 10, -4 }, { 12118, 10, -4 }, { 32179, 10, -4 }, { 48778, 10, -4 } }, z { { 10788, 10, -4 }, { -6196, 10, -4 }, { -578, 10, -3 }, { -9804, 10, -4 }, { 16582, 10, -4 }, { -219, 10, -4 }, { -3983, 10, -4 }, { -406, 10, -4 }, { 6301, 10, -4 }, { 18759, 10, -4 }, { -5759, 10, -4 }, { -525, 10, -3 }, { -91, 10, -4 }, { 3768, 10, -4 }, { 2173, 10, -4 }, { 5882, 10, -4 }, { 8701, 10, -4 }, { -3751, 10, -4 }, { -2352, 10, -4 }, { -281, 10, -3 }, { -41, 10, -3 }, { 761, 10, -4 }, { -3213, 10, -4 }, { 666, 10, -4 }, { 3016, 10, -4 }, { 8283, 10, -4 }, { -15524, 10, -4 }, { 2926, 10, -4 }, { 4099, 10, -4 }, { 747, 10, -3 }, { -16336, 10, -4 }, { -484, 10, -3 }, { -13452, 10, -4 }, { -15512, 10, -4 }, { 9165, 10, -4 }, { -621, 10, -4 }, { -7421, 10, -4 }, { 13926, 10, -4 }, { 1853, 10, -3 }, { 2498, 10, -4 }, { 10361, 10, -4 }, { 3321, 10, -4 }, { -17971, 10, -4 }, { 21787, 10, -4 }, { 3931, 10, -4 }, { 17907, 10, -4 }, { -2457, 10, -3 }, { 3778, 10, -4 }, { -25956, 10, -4 }, { -13069, 10, -4 }, { -16522, 10, -4 }, { -20789, 10, -4 }, { 6776, 10, -4 }, { 26311, 10, -4 }, { 313, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0051326800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1142846, 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 { 91457, 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 { "10050765 1 18410289187014798040", "10930396 42 17690806349840242136", "1100329 8 17833263126140919570", "12156800 1 18048843430532868345", "12160290 23 18193307163462353953", "12422481 6 18048913769275701961", "12553582 1 18119831328030968710", "12788726 201 18262506095886957458", "13004483 165 18338226184584721243", "13140716 1 17906168809005752584", "13540713 4 18272369742566220574", "13692114 37 18124009279517748893", "138480 1 16536509961144107357", "140371 6 18262804106656724836", "14790565 3 18050284765374761477", "14866123 147 18266178322906068235", "15131766 46 15193298668295370768", "15361156 5 18336561503186232486", "15775530 1 17915196632287183270", "15927050 60 17978506438721492231", "16728300 4 16090642650632589018", "17138139 8 17768485527750908605", "17980427 23 17630061583574306923", "20600515 1 18122641692841960591", "20642791 13 18335978735947232348", "21796203 349 17034758616443638018", "23558518 356 18333453131999926064", "23559900 14 17400913593469221379", "255183 313 18339938030301522073", "283562 15 18408877439131967915", "3298306 158 17540821585730570828", "3380486 145 18192439782122104443", "3383291 50 17330837916285338166", "3886686 26 17904722693654353578", "4409770 3 18262222405087241749", "463206 1 17903637724100778930", "5104073 3 18338503176712782552", "5265222 85 17828232929458603942", "6004065 56 17692236852373707430", "653340 110 18410849962939398744", "6669772 16 17620757180487361430", "7399639 24 18055337292414852840", "9777508 108 18338791230635228784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61456, 10, -2 }, { 998, 10, -2 }, { 691, 10, -2 }, { 118, 10, -2 }, { 1236, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { -75, 10, -2 }, { -65, 10, -2 }, { -954, 10, -2 }, { 49, 10, -2 }, { -77, 10, -2 }, { -44, 10, -2 }, { 83, 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 { 1349064, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3285, 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 "2012.02.08" }, value ivec { 1, 28, 52, 18, 50, 37, 42, 45, 51, 49, 43, 26, 15, 25, 36, 23, 32, 48, 46, 21, 38, 29, 12, 17, 34, 41, 16, 27, 44, 11, 35, 20, 10, 31, 33, 47, 24, 14, 40, 8, 19, 30, 9, 39, 13, 22, 3, 7, 6, 4, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 -0.53", "11 -0.53", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.56", "18 0.09", "19 0.05", "2 -0.36", "20 0.47", "21 0.09", "22 0.08", "23 0.03", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 0.08", "31 -0.15", "32 0.08", "33 0.28", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "53 0.45", "54 0.45", "55 0.45", "6 -0.16", "7 -0.57", "8 -0.36", "9 -0.53" } }, { 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 { "18", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 1 12 13 14 15 16 rings", "6 21 22 24 25 28 29 rings", "6 23 26 27 30 31 32 rings", "6 6 18 19 20 21 22 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 68 } } }