PC-Compounds ::= { { id { id cid 51361192 }, 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 }, element { o, o, o, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 14, 15, 25, 28, 9, 14, 33, 6, 8, 34, 15, 37, 16, 26, 27, 9, 10, 15, 17, 18, 12, 13, 29, 30, 14, 31, 32, 21, 22, 19, 20, 19, 35, 20, 36, 38, 39, 23, 40, 24, 41, 25, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 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 }, conformers { { x { { 39955, 10, -4 }, { 39124, 10, -4 }, { -12175, 10, -4 }, { 19121, 10, -4 }, { 7175, 10, -4 }, { 20557, 10, -4 }, { -47769, 10, -4 }, { 489, 10, -3 }, { 165, 10, -2 }, { -8731, 10, -4 }, { 31723, 10, -4 }, { 30781, 10, -4 }, { 20035, 10, -4 }, { 30739, 10, -4 }, { 27146, 10, -4 }, { -34661, 10, -4 }, { -12277, 10, -4 }, { -18152, 10, -4 }, { -25241, 10, -4 }, { -31116, 10, -4 }, { 20746, 10, -4 }, { 85, 10, -2 }, { 9924, 10, -4 }, { -2324, 10, -4 }, { -1612, 10, -4 }, { -51551, 10, -4 }, { -57651, 10, -4 }, { -23654, 10, -4 }, { 4106, 10, -3 }, { 3222, 10, -3 }, { 21928, 10, -4 }, { 39468, 10, -4 }, { 1125, 10, -3 }, { 518, 10, -4 }, { -5078, 10, -4 }, { -15547, 10, -4 }, { 24211, 10, -4 }, { -27513, 10, -4 }, { -38073, 10, -4 }, { 29687, 10, -4 }, { 7828, 10, -4 }, { 10537, 10, -4 }, { -10974, 10, -4 }, { -62015, 10, -4 }, { -50536, 10, -4 }, { -45532, 10, -4 }, { -67317, 10, -4 }, { -54558, 10, -4 }, { -59469, 10, -4 }, { -28176, 10, -4 }, { -21367, 10, -4 }, { -31087, 10, -4 } }, y { { 3111, 10, -4 }, { 26373, 10, -4 }, { -35816, 10, -4 }, { 957, 10, -3 }, { 34459, 10, -4 }, { 36511, 10, -4 }, { 5793, 10, -4 }, { 23999, 10, -4 }, { 19397, 10, -4 }, { 1929, 10, -3 }, { -2262, 10, -3 }, { -8281, 10, -4 }, { -26137, 10, -4 }, { 1953, 10, -4 }, { 27591, 10, -4 }, { 10326, 10, -4 }, { 6141, 10, -4 }, { 27957, 10, -4 }, { 1658, 10, -4 }, { 23475, 10, -4 }, { -23871, 10, -4 }, { -31656, 10, -4 }, { -27127, 10, -4 }, { -34912, 10, -4 }, { -32648, 10, -4 }, { -7852, 10, -4 }, { 14742, 10, -4 }, { -41427, 10, -4 }, { -24019, 10, -4 }, { -29581, 10, -4 }, { -7166, 10, -4 }, { -6088, 10, -4 }, { 6225, 10, -4 }, { 37567, 10, -4 }, { -707, 10, -4 }, { 3823, 10, -3 }, { 43744, 10, -4 }, { -8642, 10, -4 }, { 30597, 10, -4 }, { -19658, 10, -4 }, { -33438, 10, -4 }, { -25345, 10, -4 }, { -39153, 10, -4 }, { -9839, 10, -4 }, { -991, 10, -3 }, { -15019, 10, -4 }, { 9762, 10, -4 }, { 1828, 10, -3 }, { 23322, 10, -4 }, { -34417, 10, -4 }, { -51094, 10, -4 }, { -43292, 10, -4 } }, z { { -1243, 10, -4 }, { 407, 10, -3 }, { 17826, 10, -4 }, { -9415, 10, -4 }, { 13002, 10, -4 }, { 14301, 10, -4 }, { -5856, 10, -4 }, { 4412, 10, -4 }, { -521, 10, -4 }, { 1756, 10, -4 }, { -15333, 10, -4 }, { -20515, 10, -4 }, { -6498, 10, -4 }, { -9282, 10, -4 }, { 5955, 10, -4 }, { -3298, 10, -4 }, { 4771, 10, -4 }, { -3786, 10, -4 }, { 2245, 10, -4 }, { -6313, 10, -4 }, { 7248, 10, -4 }, { -12069, 10, -4 }, { 15421, 10, -4 }, { -3896, 10, -4 }, { 985, 10, -3 }, { -276, 10, -3 }, { -11542, 10, -4 }, { 11471, 10, -4 }, { -9736, 10, -4 }, { -23797, 10, -4 }, { -26886, 10, -4 }, { -26836, 10, -4 }, { -14917, 10, -4 }, { 19936, 10, -4 }, { 9164, 10, -4 }, { -6221, 10, -4 }, { 2035, 10, -3 }, { 4793, 10, -4 }, { -10639, 10, -4 }, { 11758, 10, -4 }, { -2277, 10, -3 }, { 26122, 10, -4 }, { -8878, 10, -4 }, { -5335, 10, -4 }, { 7955, 10, -4 }, { -8459, 10, -4 }, { -12901, 10, -4 }, { -2144, 10, -3 }, { -4974, 10, -4 }, { 4376, 10, -4 }, { 6857, 10, -4 }, { 19291, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB5A800000001" }, { 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 { 1165915, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 52375, 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 { "108634 29 18338531780388196230", "1100329 8 18335974286213875594", "11014199 57 16895110215793937459", "114674 6 18411976944940973693", "12156800 1 17054103329216884954", "12553582 1 17765158267408541424", "12788726 201 17046543774274590665", "13122387 1 18338525148573244103", "13402501 40 18195253431934094571", "13617811 41 17894912975781820461", "14725015 67 17688022432873330011", "14931854 50 18193006919299108654", "15003188 8 16686542261191758522", "15276724 80 16972809992800597356", "15403338 16 12126972355281582696", "15664445 248 18053658071644276435", "15968369 26 18410565223550491300", "17093844 170 18265334082727601361", "19026451 147 18122616163588391267", "20028762 73 17692527132998628607", "20600515 1 16238104781561497681", "20764821 26 18048883192981352367", "20775438 99 18270100431765701527", "21197605 99 17982451800233235887", "21304304 249 18336533921016592130", "23559900 14 18197207062434130557", "238 59 18335712602161199347", "238918 7 17981887763204189026", "3298306 158 18409724084533753141", "437795 51 18262255326507158499", "444735 86 18198602497962339599", "463206 1 18339646620811734511", "5047190 48 17113545268824819489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53869, 10, -2 }, { 81, 10, -1 }, { 622, 10, -2 }, { 15, 10, -1 }, { 1049, 10, -2 }, { 214, 10, -2 }, { -5, 10, -2 }, { -151, 10, -2 }, { -381, 10, -2 }, { -237, 10, -2 }, { 295, 10, -2 }, { -82, 10, -2 }, { 68, 10, -2 }, { 163, 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 { 1157505, 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 { 298, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 22, 12, 29, 15, 6, 31, 21, 40, 32, 36, 17, 26, 23, 38, 33, 18, 44, 7, 34, 27, 37, 25, 3, 43, 42, 28, 20, 19, 10, 30, 16, 39, 11, 35, 5, 13, 41, 14, 24, 9, 4, 2 } } } } }, 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 { "39", "1 -0.57", "10 0.03", "11 0.14", "12 0.06", "13 -0.14", "14 0.57", "15 0.62", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.37", "27 0.37", "28 0.28", "3 -0.36", "33 0.37", "34 0.4", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.54", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.52", "6 -0.41", "7 -0.84", "8 0.07", "9 0.12" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 cation", "5 5 6 8 9 15 rings", "6 10 16 17 18 19 20 rings", "6 13 21 22 23 24 25 rings" } } }, count { heavy-atom 28, 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 15 } } }